Molecule SMILES: COC1CC2CC3C1N23
Rotational constants A, B, C (GHz): 3.37351, 1.36474, 1.31046
Dipole moment mu (Debye): 1.8884
Isotropic polarizability alpha (Bohr^3): 77.61
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3086
Electronic spatial extent r2 (Bohr^2): 1075.2749
Zero-point vibrational energy (Hartree): 0.172991
Internal energy at 0 K (Hartree): -403.105108
Internal energy at 298.15 K (Hartree): -403.097458
Enthalpy at 298.15 K (Hartree): -403.096514
Free energy at 298.15 K (Hartree): -403.137229
Heat capacity at 298.15 K (cal/mol K): 30.137
Atomization energy at 0 K (kcal/mol): -1899.006013849
Atomization energy at 298.15 K (kcal/mol): -1911.9810174421
Atomization enthalpy at 298.15 K (kcal/mol): -1923.242921465
Atomization free energy at 298.15 K (kcal/mol): -1762.913744456