Molecule SMILES: NC(=O)C(O)C1CC1O
Rotational constants A, B, C (GHz): 3.01128, 1.12957, 0.88472
Dipole moment mu (Debye): 3.6471
Isotropic polarizability alpha (Bohr^3): 68.38
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0158
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1283.4349
Zero-point vibrational energy (Hartree): 0.146473
Internal energy at 0 K (Hartree): -476.235515
Internal energy at 298.15 K (Hartree): -476.226043
Enthalpy at 298.15 K (Hartree): -476.225099
Free energy at 298.15 K (Hartree): -476.270337
Heat capacity at 298.15 K (cal/mol K): 35.18
Atomization energy at 0 K (kcal/mol): -1707.8284944001
Atomization energy at 298.15 K (kcal/mol): -1717.881816089
Atomization enthalpy at 298.15 K (kcal/mol): -1727.957728102
Atomization free energy at 298.15 K (kcal/mol): -1586.290041244