Molecule SMILES: OC1CC=CCN2CC12
Rotational constants A, B, C (GHz): 2.29677, 1.85428, 1.36312
Dipole moment mu (Debye): 1.3022
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.2162
LUMO energy (Hartree): 0.0106
HOMO-LUMO gap (Hartree): 0.2268
Electronic spatial extent r2 (Bohr^2): 1022.6937
Zero-point vibrational energy (Hartree): 0.173019
Internal energy at 0 K (Hartree): -403.116764
Internal energy at 298.15 K (Hartree): -403.108864
Enthalpy at 298.15 K (Hartree): -403.10792
Free energy at 298.15 K (Hartree): -403.148644
Heat capacity at 298.15 K (cal/mol K): 31.878
Atomization energy at 0 K (kcal/mol): -1906.3202587531
Atomization energy at 298.15 K (kcal/mol): -1919.1383850961
Atomization enthalpy at 298.15 K (kcal/mol): -1930.400289119
Atomization free energy at 298.15 K (kcal/mol): -1770.0767596911