Molecule SMILES: CC1(CCNC1=O)C=O
Rotational constants A, B, C (GHz): 1.97529, 1.71743, 1.37297
Dipole moment mu (Debye): 2.8111
Isotropic polarizability alpha (Bohr^3): 72.22
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2121
Electronic spatial extent r2 (Bohr^2): 1046.8265
Zero-point vibrational energy (Hartree): 0.147605
Internal energy at 0 K (Hartree): -439.148771
Internal energy at 298.15 K (Hartree): -439.139841
Enthalpy at 298.15 K (Hartree): -439.138896
Free energy at 298.15 K (Hartree): -439.182628
Heat capacity at 298.15 K (cal/mol K): 32.483
Atomization energy at 0 K (kcal/mol): -1790.0717064671
Atomization energy at 298.15 K (kcal/mol): -1800.465765543
Atomization enthalpy at 298.15 K (kcal/mol): -1810.541050047
Atomization free energy at 298.15 K (kcal/mol): -1668.1837307981