Molecule SMILES: N=COC(=O)C1CCO1
Rotational constants A, B, C (GHz): 4.66271, 0.88029, 0.80619
Dipole moment mu (Debye): 2.1466
Isotropic polarizability alpha (Bohr^3): 68.78
HOMO energy (Hartree): -0.259
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2218
Electronic spatial extent r2 (Bohr^2): 1411.2874
Zero-point vibrational energy (Hartree): 0.123335
Internal energy at 0 K (Hartree): -475.023598
Internal energy at 298.15 K (Hartree): -475.014766
Enthalpy at 298.15 K (Hartree): -475.013822
Free energy at 298.15 K (Hartree): -475.059466
Heat capacity at 298.15 K (cal/mol K): 29.851
Atomization energy at 0 K (kcal/mol): -1575.191289561
Atomization energy at 298.15 K (kcal/mol): -1583.869111522
Atomization enthalpy at 298.15 K (kcal/mol): -1592.759031525
Atomization free energy at 298.15 K (kcal/mol): -1467.680172591