Molecule SMILES: N=C1CC(CO1)C1CO1
Rotational constants A, B, C (GHz): 4.54376, 0.99055, 0.89919
Dipole moment mu (Debye): 3.8293
Isotropic polarizability alpha (Bohr^3): 73.1
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0301
HOMO-LUMO gap (Hartree): 0.2861
Electronic spatial extent r2 (Bohr^2): 1292.6796
Zero-point vibrational energy (Hartree): 0.149002
Internal energy at 0 K (Hartree): -439.080781
Internal energy at 298.15 K (Hartree): -439.072788
Enthalpy at 298.15 K (Hartree): -439.071844
Free energy at 298.15 K (Hartree): -439.113971
Heat capacity at 298.15 K (cal/mol K): 29.827
Atomization energy at 0 K (kcal/mol): -1747.407369557
Atomization energy at 298.15 K (kcal/mol): -1758.389404566
Atomization enthalpy at 298.15 K (kcal/mol): -1768.465316579
Atomization free energy at 298.15 K (kcal/mol): -1625.100845385