Molecule SMILES: COC1C2NC2CC1C
Rotational constants A, B, C (GHz): 2.43556, 1.48456, 1.14626
Dipole moment mu (Debye): 2.5497
Isotropic polarizability alpha (Bohr^3): 82
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0701
HOMO-LUMO gap (Hartree): 0.3001
Electronic spatial extent r2 (Bohr^2): 1182.0642
Zero-point vibrational energy (Hartree): 0.19521
Internal energy at 0 K (Hartree): -404.324279
Internal energy at 298.15 K (Hartree): -404.315279
Enthalpy at 298.15 K (Hartree): -404.314335
Free energy at 298.15 K (Hartree): -404.357893
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -2036.195168974
Atomization energy at 298.15 K (kcal/mol): -2050.100140905
Atomization enthalpy at 298.15 K (kcal/mol): -2062.548036938
Atomization free energy at 298.15 K (kcal/mol): -1887.6688087461