Molecule SMILES: c1coc(=O)n1CC=O
Rotational constants A, B, C (GHz): 3.48329, 1.10516, 0.88821
Dipole moment mu (Debye): 3.5033
Isotropic polarizability alpha (Bohr^3): 63.84
HOMO energy (Hartree): -0.2285
LUMO energy (Hartree): -0.0467
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1220.9803
Zero-point vibrational energy (Hartree): 0.100097
Internal energy at 0 K (Hartree): -473.874065
Internal energy at 298.15 K (Hartree): -473.866093
Enthalpy at 298.15 K (Hartree): -473.865149
Free energy at 298.15 K (Hartree): -473.90802
Heat capacity at 298.15 K (cal/mol K): 27.944
Atomization energy at 0 K (kcal/mol): -1481.700606178
Atomization energy at 298.15 K (kcal/mol): -1489.140980391
Atomization enthalpy at 298.15 K (kcal/mol): -1496.844908384
Atomization free energy at 298.15 K (kcal/mol): -1386.360026263