Molecule SMILES: CC1N(C)C1(CO)C=O
Rotational constants A, B, C (GHz): 2.2345, 1.28371, 1.13227
Dipole moment mu (Debye): 3.2516
Isotropic polarizability alpha (Bohr^3): 77
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): -0.0325
HOMO-LUMO gap (Hartree): 0.2028
Electronic spatial extent r2 (Bohr^2): 1216.0585
Zero-point vibrational energy (Hartree): 0.168302
Internal energy at 0 K (Hartree): -440.259636
Internal energy at 298.15 K (Hartree): -440.249455
Enthalpy at 298.15 K (Hartree): -440.248511
Free energy at 298.15 K (Hartree): -440.294666
Heat capacity at 298.15 K (cal/mol K): 36.719
Atomization energy at 0 K (kcal/mol): -1859.297871838
Atomization energy at 298.15 K (kcal/mol): -1870.6840226431
Atomization enthalpy at 298.15 K (kcal/mol): -1881.945926666
Atomization free energy at 298.15 K (kcal/mol): -1724.775002454