Molecule SMILES: NC(=O)C1COC1C=O
Rotational constants A, B, C (GHz): 2.50559, 1.4659, 1.06427
Dipole moment mu (Debye): 5.9221
Isotropic polarizability alpha (Bohr^3): 65.73
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): -0.0134
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1111.8138
Zero-point vibrational energy (Hartree): 0.122561
Internal energy at 0 K (Hartree): -475.031674
Internal energy at 298.15 K (Hartree): -475.02252
Enthalpy at 298.15 K (Hartree): -475.021575
Free energy at 298.15 K (Hartree): -475.06785
Heat capacity at 298.15 K (cal/mol K): 31.478
Atomization energy at 0 K (kcal/mol): -1580.2590522451
Atomization energy at 298.15 K (kcal/mol): -1588.734816308
Atomization enthalpy at 298.15 K (kcal/mol): -1597.624108802
Atomization free energy at 298.15 K (kcal/mol): -1472.941208047