Molecule SMILES: OC(CC=O)C1CN1
Rotational constants A, B, C (GHz): 5.51881, 1.02369, 0.98088
Dipole moment mu (Debye): 1.3764
Isotropic polarizability alpha (Bohr^3): 65.26
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1189.7193
Zero-point vibrational energy (Hartree): 0.14073
Internal energy at 0 K (Hartree): -400.972253
Internal energy at 298.15 K (Hartree): -400.963599
Enthalpy at 298.15 K (Hartree): -400.962655
Free energy at 298.15 K (Hartree): -401.006357
Heat capacity at 298.15 K (cal/mol K): 30.404
Atomization energy at 0 K (kcal/mol): -1583.1531237531
Atomization energy at 298.15 K (kcal/mol): -1592.83119506
Atomization enthalpy at 298.15 K (kcal/mol): -1602.314738577
Atomization free energy at 298.15 K (kcal/mol): -1470.547261212