Molecule SMILES: CN1C2C3C1C(O)C23O
Rotational constants A, B, C (GHz): 2.43264, 1.75654, 1.40422
Dipole moment mu (Debye): 1.289
Isotropic polarizability alpha (Bohr^3): 71.35
HOMO energy (Hartree): -0.1936
LUMO energy (Hartree): 0.0682
HOMO-LUMO gap (Hartree): 0.2617
Electronic spatial extent r2 (Bohr^2): 989.7731
Zero-point vibrational energy (Hartree): 0.14648
Internal energy at 0 K (Hartree): -438.998068
Internal energy at 298.15 K (Hartree): -438.989733
Enthalpy at 298.15 K (Hartree): -438.988789
Free energy at 298.15 K (Hartree): -439.030313
Heat capacity at 298.15 K (cal/mol K): 32.657
Atomization energy at 0 K (kcal/mol): -1695.50421764
Atomization energy at 298.15 K (kcal/mol): -1706.2716445711
Atomization enthalpy at 298.15 K (kcal/mol): -1716.347556584
Atomization free energy at 298.15 K (kcal/mol): -1572.604697463