Molecule SMILES: CC1NC(=O)C1(O)CO
Rotational constants A, B, C (GHz): 2.32702, 1.49426, 1.13978
Dipole moment mu (Debye): 3.4309
Isotropic polarizability alpha (Bohr^3): 68.75
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0202
HOMO-LUMO gap (Hartree): 0.2589
Electronic spatial extent r2 (Bohr^2): 1124.7779
Zero-point vibrational energy (Hartree): 0.146533
Internal energy at 0 K (Hartree): -476.241628
Internal energy at 298.15 K (Hartree): -476.232301
Enthalpy at 298.15 K (Hartree): -476.231357
Free energy at 298.15 K (Hartree): -476.275508
Heat capacity at 298.15 K (cal/mol K): 34.566
Atomization energy at 0 K (kcal/mol): -1711.664456917
Atomization energy at 298.15 K (kcal/mol): -1721.808767411
Atomization enthalpy at 298.15 K (kcal/mol): -1731.884679424
Atomization free energy at 298.15 K (kcal/mol): -1589.534890283