Molecule SMILES: NC(=O)C1CC(O)C1O
Rotational constants A, B, C (GHz): 2.4673, 1.40513, 1.33484
Dipole moment mu (Debye): 4.0927
Isotropic polarizability alpha (Bohr^3): 68.08
HOMO energy (Hartree): -0.2527
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2631
Electronic spatial extent r2 (Bohr^2): 1060.1388
Zero-point vibrational energy (Hartree): 0.148219
Internal energy at 0 K (Hartree): -476.248135
Internal energy at 298.15 K (Hartree): -476.23949
Enthalpy at 298.15 K (Hartree): -476.238546
Free energy at 298.15 K (Hartree): -476.281356
Heat capacity at 298.15 K (cal/mol K): 33.275
Atomization energy at 0 K (kcal/mol): -1715.74765798
Atomization energy at 298.15 K (kcal/mol): -1726.319929612
Atomization enthalpy at 298.15 K (kcal/mol): -1736.395841625
Atomization free energy at 298.15 K (kcal/mol): -1593.2045629151