Molecule SMILES: CN=C1NC(=O)CC1O
Rotational constants A, B, C (GHz): 2.32882, 1.42978, 0.9182
Dipole moment mu (Debye): 2.3279
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2563
LUMO energy (Hartree): -0.0145
HOMO-LUMO gap (Hartree): 0.2417
Electronic spatial extent r2 (Bohr^2): 1234.8641
Zero-point vibrational energy (Hartree): 0.136107
Internal energy at 0 K (Hartree): -455.198131
Internal energy at 298.15 K (Hartree): -455.189313
Enthalpy at 298.15 K (Hartree): -455.188369
Free energy at 298.15 K (Hartree): -455.232258
Heat capacity at 298.15 K (cal/mol K): 31.985
Atomization energy at 0 K (kcal/mol): -1672.441379363
Atomization energy at 298.15 K (kcal/mol): -1682.016539194
Atomization enthalpy at 298.15 K (kcal/mol): -1691.499455202
Atomization free energy at 298.15 K (kcal/mol): -1557.100205091