Molecule SMILES: NC(=O)C1OCC11CO1
Rotational constants A, B, C (GHz): 2.59587, 1.51275, 1.09646
Dipole moment mu (Debye): 3.488
Isotropic polarizability alpha (Bohr^3): 64.81
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2669
Electronic spatial extent r2 (Bohr^2): 1084.7111
Zero-point vibrational energy (Hartree): 0.123356
Internal energy at 0 K (Hartree): -475.008054
Internal energy at 298.15 K (Hartree): -474.999651
Enthalpy at 298.15 K (Hartree): -474.998706
Free energy at 298.15 K (Hartree): -475.041598
Heat capacity at 298.15 K (cal/mol K): 30.826
Atomization energy at 0 K (kcal/mol): -1565.4372896651
Atomization energy at 298.15 K (kcal/mol): -1574.384312987
Atomization enthalpy at 298.15 K (kcal/mol): -1583.273605481
Atomization free energy at 298.15 K (kcal/mol): -1456.467841779