Molecule SMILES: CC12C=CC3CCC1N23
Rotational constants A, B, C (GHz): 3.04802, 1.77805, 1.45873
Dipole moment mu (Debye): 1.5355
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 980.1506
Zero-point vibrational energy (Hartree): 0.173614
Internal energy at 0 K (Hartree): -366.014048
Internal energy at 298.15 K (Hartree): -366.006809
Enthalpy at 298.15 K (Hartree): -366.005865
Free energy at 298.15 K (Hartree): -366.045144
Heat capacity at 298.15 K (cal/mol K): 30.131
Atomization energy at 0 K (kcal/mol): -1978.5408970721
Atomization energy at 298.15 K (kcal/mol): -1991.7744343731
Atomization enthalpy at 298.15 K (kcal/mol): -2003.036338396
Atomization free energy at 298.15 K (kcal/mol): -1842.0614546261