Molecule SMILES: CN=C1CC(O)CO1
Rotational constants A, B, C (GHz): 4.4217, 1.38866, 1.25728
Dipole moment mu (Debye): 3.6213
Isotropic polarizability alpha (Bohr^3): 67.74
HOMO energy (Hartree): -0.2405
LUMO energy (Hartree): 0.0354
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 1018.6619
Zero-point vibrational energy (Hartree): 0.141933
Internal energy at 0 K (Hartree): -401.011919
Internal energy at 298.15 K (Hartree): -401.003623
Enthalpy at 298.15 K (Hartree): -401.002679
Free energy at 298.15 K (Hartree): -401.045841
Heat capacity at 298.15 K (cal/mol K): 29.396
Atomization energy at 0 K (kcal/mol): -1608.043895747
Atomization energy at 298.15 K (kcal/mol): -1617.946615276
Atomization enthalpy at 298.15 K (kcal/mol): -1627.430158793
Atomization free energy at 298.15 K (kcal/mol): -1495.323826568