Molecule SMILES: CC1CC2C3N2CC13C
Rotational constants A, B, C (GHz): 2.36944, 1.89495, 1.37905
Dipole moment mu (Debye): 1.917
Isotropic polarizability alpha (Bohr^3): 83.84
HOMO energy (Hartree): -0.2199
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.2967
Electronic spatial extent r2 (Bohr^2): 1043.6318
Zero-point vibrational energy (Hartree): 0.195744
Internal energy at 0 K (Hartree): -367.187287
Internal energy at 298.15 K (Hartree): -367.179216
Enthalpy at 298.15 K (Hartree): -367.178272
Free energy at 298.15 K (Hartree): -367.219125
Heat capacity at 298.15 K (cal/mol K): 33.18
Atomization energy at 0 K (kcal/mol): -2086.9073088091
Atomization energy at 298.15 K (kcal/mol): -2101.3958641101
Atomization enthalpy at 298.15 K (kcal/mol): -2113.843760143
Atomization free energy at 298.15 K (kcal/mol): -1937.5225162691