Molecule SMILES: NC(=O)C1CC1(O)CO
Rotational constants A, B, C (GHz): 2.88677, 1.11248, 0.94889
Dipole moment mu (Debye): 3.3419
Isotropic polarizability alpha (Bohr^3): 69.81
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0169
HOMO-LUMO gap (Hartree): 0.2534
Electronic spatial extent r2 (Bohr^2): 1266.9939
Zero-point vibrational energy (Hartree): 0.146044
Internal energy at 0 K (Hartree): -476.241586
Internal energy at 298.15 K (Hartree): -476.231945
Enthalpy at 298.15 K (Hartree): -476.231001
Free energy at 298.15 K (Hartree): -476.276079
Heat capacity at 298.15 K (cal/mol K): 35.672
Atomization energy at 0 K (kcal/mol): -1711.638101539
Atomization energy at 298.15 K (kcal/mol): -1721.5853742071
Atomization enthalpy at 298.15 K (kcal/mol): -1731.66128622
Atomization free energy at 298.15 K (kcal/mol): -1589.893197922