Molecule SMILES: OC1C2CCN2C11CC1
Rotational constants A, B, C (GHz): 2.51548, 1.71297, 1.32249
Dipole moment mu (Debye): 1.8225
Isotropic polarizability alpha (Bohr^3): 78.7
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.267
Electronic spatial extent r2 (Bohr^2): 1043.394
Zero-point vibrational energy (Hartree): 0.171499
Internal energy at 0 K (Hartree): -403.081279
Internal energy at 298.15 K (Hartree): -403.073172
Enthalpy at 298.15 K (Hartree): -403.072228
Free energy at 298.15 K (Hartree): -403.113902
Heat capacity at 298.15 K (cal/mol K): 32.144
Atomization energy at 0 K (kcal/mol): -1884.053101888
Atomization energy at 298.15 K (kcal/mol): -1896.741333868
Atomization enthalpy at 298.15 K (kcal/mol): -1908.003237891
Atomization free energy at 298.15 K (kcal/mol): -1748.275842013