Molecule SMILES: CC(NC1COC1)C=O
Rotational constants A, B, C (GHz): 4.52978, 0.7502, 0.67261
Dipole moment mu (Debye): 1.0472
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): -0.0293
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 1633.9273
Zero-point vibrational energy (Hartree): 0.169004
Internal energy at 0 K (Hartree): -440.255348
Internal energy at 298.15 K (Hartree): -440.245543
Enthalpy at 298.15 K (Hartree): -440.244599
Free energy at 298.15 K (Hartree): -440.291401
Heat capacity at 298.15 K (cal/mol K): 34.408
Atomization energy at 0 K (kcal/mol): -1856.6071132461
Atomization energy at 298.15 K (kcal/mol): -1868.229207435
Atomization enthalpy at 298.15 K (kcal/mol): -1879.491111458
Atomization free energy at 298.15 K (kcal/mol): -1722.726185569