Molecule SMILES: CC1C2C3CN3CC12C
Rotational constants A, B, C (GHz): 2.31156, 1.71195, 1.32238
Dipole moment mu (Debye): 1.6398
Isotropic polarizability alpha (Bohr^3): 84.92
HOMO energy (Hartree): -0.2142
LUMO energy (Hartree): 0.0789
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1094.4187
Zero-point vibrational energy (Hartree): 0.195545
Internal energy at 0 K (Hartree): -367.17472
Internal energy at 298.15 K (Hartree): -367.166293
Enthalpy at 298.15 K (Hartree): -367.165349
Free energy at 298.15 K (Hartree): -367.207057
Heat capacity at 298.15 K (cal/mol K): 33.907
Atomization energy at 0 K (kcal/mol): -2079.021403206
Atomization energy at 298.15 K (kcal/mol): -2093.2865653031
Atomization enthalpy at 298.15 K (kcal/mol): -2105.734461336
Atomization free energy at 298.15 K (kcal/mol): -1929.9497376571