Molecule SMILES: OC1CN2CC12C1CC1
Rotational constants A, B, C (GHz): 2.87092, 1.33233, 1.08636
Dipole moment mu (Debye): 1.7986
Isotropic polarizability alpha (Bohr^3): 79.25
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2949
Electronic spatial extent r2 (Bohr^2): 1180.4984
Zero-point vibrational energy (Hartree): 0.171154
Internal energy at 0 K (Hartree): -403.082392
Internal energy at 298.15 K (Hartree): -403.073834
Enthalpy at 298.15 K (Hartree): -403.07289
Free energy at 298.15 K (Hartree): -403.11602
Heat capacity at 298.15 K (cal/mol K): 32.944
Atomization energy at 0 K (kcal/mol): -1884.7515194051
Atomization energy at 298.15 K (kcal/mol): -1897.156744826
Atomization enthalpy at 298.15 K (kcal/mol): -1908.418648849
Atomization free energy at 298.15 K (kcal/mol): -1749.604906075