Molecule SMILES: COC1C2C3C1CN23
Rotational constants A, B, C (GHz): 5.38391, 1.60848, 1.46186
Dipole moment mu (Debye): 2.2238
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0805
HOMO-LUMO gap (Hartree): 0.3137
Electronic spatial extent r2 (Bohr^2): 894.3936
Zero-point vibrational energy (Hartree): 0.142879
Internal energy at 0 K (Hartree): -363.772473
Internal energy at 298.15 K (Hartree): -363.765617
Enthalpy at 298.15 K (Hartree): -363.764673
Free energy at 298.15 K (Hartree): -363.803554
Heat capacity at 298.15 K (cal/mol K): 26.222
Atomization energy at 0 K (kcal/mol): -1594.465228496
Atomization energy at 298.15 K (kcal/mol): -1605.272188494
Atomization enthalpy at 298.15 K (kcal/mol): -1614.755732011
Atomization free energy at 298.15 K (kcal/mol): -1480.21842992