Molecule SMILES: CN1C2C3(O)CC1C23C
Rotational constants A, B, C (GHz): 2.52217, 1.57987, 1.30579
Dipole moment mu (Debye): 1.0496
Isotropic polarizability alpha (Bohr^3): 79.54
HOMO energy (Hartree): -0.1962
LUMO energy (Hartree): 0.0778
HOMO-LUMO gap (Hartree): 0.274
Electronic spatial extent r2 (Bohr^2): 1083.3757
Zero-point vibrational energy (Hartree): 0.169896
Internal energy at 0 K (Hartree): -403.076329
Internal energy at 298.15 K (Hartree): -403.067588
Enthalpy at 298.15 K (Hartree): -403.066644
Free energy at 298.15 K (Hartree): -403.109027
Heat capacity at 298.15 K (cal/mol K): 34.084
Atomization energy at 0 K (kcal/mol): -1880.946932338
Atomization energy at 298.15 K (kcal/mol): -1893.237323612
Atomization enthalpy at 298.15 K (kcal/mol): -1904.499227635
Atomization free energy at 298.15 K (kcal/mol): -1745.216735638