Molecule SMILES: CNC(=O)C1(C)CC1O
Rotational constants A, B, C (GHz): 2.59226, 1.25253, 0.97423
Dipole moment mu (Debye): 4.4727
Isotropic polarizability alpha (Bohr^3): 78.01
HOMO energy (Hartree): -0.2289
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1282.1626
Zero-point vibrational energy (Hartree): 0.169645
Internal energy at 0 K (Hartree): -440.310219
Internal energy at 298.15 K (Hartree): -440.300354
Enthalpy at 298.15 K (Hartree): -440.29941
Free energy at 298.15 K (Hartree): -440.345013
Heat capacity at 298.15 K (cal/mol K): 36.504
Atomization energy at 0 K (kcal/mol): -1891.0391595851
Atomization energy at 298.15 K (kcal/mol): -1902.623603234
Atomization enthalpy at 298.15 K (kcal/mol): -1913.885507257
Atomization free energy at 298.15 K (kcal/mol): -1756.368198077