Molecule SMILES: CC1(NCC1=O)C=O
Rotational constants A, B, C (GHz): 2.71034, 1.88417, 1.7162
Dipole moment mu (Debye): 0.9411
Isotropic polarizability alpha (Bohr^3): 62.99
HOMO energy (Hartree): -0.2518
LUMO energy (Hartree): -0.0589
HOMO-LUMO gap (Hartree): 0.1929
Electronic spatial extent r2 (Bohr^2): 851.8872
Zero-point vibrational energy (Hartree): 0.11675
Internal energy at 0 K (Hartree): -399.803541
Internal energy at 298.15 K (Hartree): -399.795471
Enthalpy at 298.15 K (Hartree): -399.794526
Free energy at 298.15 K (Hartree): -399.836152
Heat capacity at 298.15 K (cal/mol K): 28.581
Atomization energy at 0 K (kcal/mol): -1477.627445259
Atomization energy at 298.15 K (kcal/mol): -1485.8948763341
Atomization enthalpy at 298.15 K (kcal/mol): -1494.191800332
Atomization free energy at 298.15 K (kcal/mol): -1377.455673553