Molecule SMILES: NC(=O)C1(CO)CC1O
Rotational constants A, B, C (GHz): 2.25555, 1.50748, 1.03299
Dipole moment mu (Debye): 5.1004
Isotropic polarizability alpha (Bohr^3): 68.91
HOMO energy (Hartree): -0.2497
LUMO energy (Hartree): 0.0189
HOMO-LUMO gap (Hartree): 0.2686
Electronic spatial extent r2 (Bohr^2): 1157.9816
Zero-point vibrational energy (Hartree): 0.147366
Internal energy at 0 K (Hartree): -476.236277
Internal energy at 298.15 K (Hartree): -476.227148
Enthalpy at 298.15 K (Hartree): -476.226204
Free energy at 298.15 K (Hartree): -476.269976
Heat capacity at 298.15 K (cal/mol K): 34.756
Atomization energy at 0 K (kcal/mol): -1708.306656258
Atomization energy at 298.15 K (kcal/mol): -1718.575213534
Atomization enthalpy at 298.15 K (kcal/mol): -1728.651125547
Atomization free energy at 298.15 K (kcal/mol): -1586.063510495