Molecule SMILES: COC1C2CC3CC1N23
Rotational constants A, B, C (GHz): 3.20296, 1.46351, 1.34106
Dipole moment mu (Debye): 1.7139
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.222
LUMO energy (Hartree): 0.0628
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1050.7642
Zero-point vibrational energy (Hartree): 0.172741
Internal energy at 0 K (Hartree): -403.081195
Internal energy at 298.15 K (Hartree): -403.073514
Enthalpy at 298.15 K (Hartree): -403.072569
Free energy at 298.15 K (Hartree): -403.11352
Heat capacity at 298.15 K (cal/mol K): 29.953
Atomization energy at 0 K (kcal/mol): -1884.000391132
Atomization energy at 298.15 K (kcal/mol): -1896.955941946
Atomization enthalpy at 298.15 K (kcal/mol): -1908.21721846
Atomization free energy at 298.15 K (kcal/mol): -1748.0361335751