Molecule SMILES: OC1C2CCC12C1CN1
Rotational constants A, B, C (GHz): 2.89033, 1.2749, 1.12235
Dipole moment mu (Debye): 1.82
Isotropic polarizability alpha (Bohr^3): 79.35
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.3016
Electronic spatial extent r2 (Bohr^2): 1174.582
Zero-point vibrational energy (Hartree): 0.171814
Internal energy at 0 K (Hartree): -403.082154
Internal energy at 298.15 K (Hartree): -403.073675
Enthalpy at 298.15 K (Hartree): -403.072731
Free energy at 298.15 K (Hartree): -403.115565
Heat capacity at 298.15 K (cal/mol K): 32.719
Atomization energy at 0 K (kcal/mol): -1884.6021722631
Atomization energy at 298.15 K (kcal/mol): -1897.056970895
Atomization enthalpy at 298.15 K (kcal/mol): -1908.318874918
Atomization free energy at 298.15 K (kcal/mol): -1749.31938948