Molecule SMILES: C1CN(CC1=O)CC=O
Rotational constants A, B, C (GHz): 3.22212, 0.96402, 0.82671
Dipole moment mu (Debye): 3.4804
Isotropic polarizability alpha (Bohr^3): 72.64
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0379
HOMO-LUMO gap (Hartree): 0.1889
Electronic spatial extent r2 (Bohr^2): 1377.4121
Zero-point vibrational energy (Hartree): 0.146206
Internal energy at 0 K (Hartree): -439.100793
Internal energy at 298.15 K (Hartree): -439.091996
Enthalpy at 298.15 K (Hartree): -439.091052
Free energy at 298.15 K (Hartree): -439.135736
Heat capacity at 298.15 K (cal/mol K): 31.544
Atomization energy at 0 K (kcal/mol): -1759.9650796651
Atomization energy at 298.15 K (kcal/mol): -1770.442597438
Atomization enthalpy at 298.15 K (kcal/mol): -1780.518509451
Atomization free energy at 298.15 K (kcal/mol): -1638.75857877