Molecule SMILES: CC1(C)C(NC1=O)C=O
Rotational constants A, B, C (GHz): 2.3265, 1.41004, 1.17217
Dipole moment mu (Debye): 3.7274
Isotropic polarizability alpha (Bohr^3): 73.29
HOMO energy (Hartree): -0.2514
LUMO energy (Hartree): -0.0409
HOMO-LUMO gap (Hartree): 0.2106
Electronic spatial extent r2 (Bohr^2): 1129.5781
Zero-point vibrational energy (Hartree): 0.145048
Internal energy at 0 K (Hartree): -439.122157
Internal energy at 298.15 K (Hartree): -439.11262
Enthalpy at 298.15 K (Hartree): -439.111676
Free energy at 298.15 K (Hartree): -439.156566
Heat capacity at 298.15 K (cal/mol K): 34.282
Atomization energy at 0 K (kcal/mol): -1773.3711819411
Atomization energy at 298.15 K (kcal/mol): -1783.384343054
Atomization enthalpy at 298.15 K (kcal/mol): -1793.460255067
Atomization free energy at 298.15 K (kcal/mol): -1651.82959124