Molecule SMILES: OC1CCN2C3CC1C23
Rotational constants A, B, C (GHz): 2.81625, 1.69653, 1.32239
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): 0.0786
HOMO-LUMO gap (Hartree): 0.3088
Electronic spatial extent r2 (Bohr^2): 1012.5234
Zero-point vibrational energy (Hartree): 0.173797
Internal energy at 0 K (Hartree): -403.108295
Internal energy at 298.15 K (Hartree): -403.100933
Enthalpy at 298.15 K (Hartree): -403.099989
Free energy at 298.15 K (Hartree): -403.139713
Heat capacity at 298.15 K (cal/mol K): 30.378
Atomization energy at 0 K (kcal/mol): -1901.005885032
Atomization energy at 298.15 K (kcal/mol): -1914.1616112171
Atomization enthalpy at 298.15 K (kcal/mol): -1925.42351524
Atomization free energy at 298.15 K (kcal/mol): -1764.472476812