Molecule SMILES: CC12C=CC3(C)CN1C23
Rotational constants A, B, C (GHz): 3.31566, 1.53971, 1.34729
Dipole moment mu (Debye): 1.463
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2213
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1046.5648
Zero-point vibrational energy (Hartree): 0.170902
Internal energy at 0 K (Hartree): -365.978087
Internal energy at 298.15 K (Hartree): -365.970105
Enthalpy at 298.15 K (Hartree): -365.969161
Free energy at 298.15 K (Hartree): -366.009769
Heat capacity at 298.15 K (cal/mol K): 32.564
Atomization energy at 0 K (kcal/mol): -1955.9750459231
Atomization energy at 298.15 K (kcal/mol): -1968.7423440371
Atomization enthalpy at 298.15 K (kcal/mol): -1980.00424806
Atomization free energy at 298.15 K (kcal/mol): -1819.8633237511