Molecule SMILES: COC1C2C3C1CCN23
Rotational constants A, B, C (GHz): 3.56989, 1.32413, 1.15312
Dipole moment mu (Debye): 2.1535
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.3211
Electronic spatial extent r2 (Bohr^2): 1130.2603
Zero-point vibrational energy (Hartree): 0.172619
Internal energy at 0 K (Hartree): -403.097997
Internal energy at 298.15 K (Hartree): -403.090281
Enthalpy at 298.15 K (Hartree): -403.089337
Free energy at 298.15 K (Hartree): -403.130239
Heat capacity at 298.15 K (cal/mol K): 30.234
Atomization energy at 0 K (kcal/mol): -1894.5437973501
Atomization energy at 298.15 K (kcal/mol): -1907.4773853491
Atomization enthalpy at 298.15 K (kcal/mol): -1918.739289372
Atomization free energy at 298.15 K (kcal/mol): -1758.527456546