Molecule SMILES: CC1CC1(C)C1CN1C
Rotational constants A, B, C (GHz): 3.05588, 1.07187, 0.97972
Dipole moment mu (Debye): 1.3773
Isotropic polarizability alpha (Bohr^3): 89.85
HOMO energy (Hartree): -0.2165
LUMO energy (Hartree): 0.0856
HOMO-LUMO gap (Hartree): 0.3021
Electronic spatial extent r2 (Bohr^2): 1372.6769
Zero-point vibrational energy (Hartree): 0.215763
Internal energy at 0 K (Hartree): -368.370976
Internal energy at 298.15 K (Hartree): -368.360665
Enthalpy at 298.15 K (Hartree): -368.35972
Free energy at 298.15 K (Hartree): -368.405737
Heat capacity at 298.15 K (cal/mol K): 39.019
Atomization energy at 0 K (kcal/mol): -2201.831189596
Atomization energy at 298.15 K (kcal/mol): -2216.6912302251
Atomization enthalpy at 298.15 K (kcal/mol): -2230.324490759
Atomization free energy at 298.15 K (kcal/mol): -2040.9096440911