Molecule SMILES: CC12C=CCC1N1CC21
Rotational constants A, B, C (GHz): 2.24822, 2.09886, 1.53172
Dipole moment mu (Debye): 1.6182
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): 0.0179
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 970.2944
Zero-point vibrational energy (Hartree): 0.17263
Internal energy at 0 K (Hartree): -365.977633
Internal energy at 298.15 K (Hartree): -365.970197
Enthalpy at 298.15 K (Hartree): -365.969253
Free energy at 298.15 K (Hartree): -366.008877
Heat capacity at 298.15 K (cal/mol K): 30.841
Atomization energy at 0 K (kcal/mol): -1955.6901568371
Atomization energy at 298.15 K (kcal/mol): -1968.8000748651
Atomization enthalpy at 298.15 K (kcal/mol): -1980.061978888
Atomization free energy at 298.15 K (kcal/mol): -1819.3035857231