Molecule SMILES: CC1C2CN3CC3C12C
Rotational constants A, B, C (GHz): 2.08863, 1.77394, 1.43035
Dipole moment mu (Debye): 1.6371
Isotropic polarizability alpha (Bohr^3): 84.88
HOMO energy (Hartree): -0.2145
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2944
Electronic spatial extent r2 (Bohr^2): 1079.1898
Zero-point vibrational energy (Hartree): 0.195477
Internal energy at 0 K (Hartree): -367.174149
Internal energy at 298.15 K (Hartree): -367.165699
Enthalpy at 298.15 K (Hartree): -367.164755
Free energy at 298.15 K (Hartree): -367.206508
Heat capacity at 298.15 K (cal/mol K): 33.951
Atomization energy at 0 K (kcal/mol): -2078.663095567
Atomization energy at 298.15 K (kcal/mol): -2092.9138249571
Atomization enthalpy at 298.15 K (kcal/mol): -2105.36172099
Atomization free energy at 298.15 K (kcal/mol): -1929.605235216