Molecule SMILES: CN1C2CC1C=C2
Rotational constants A, B, C (GHz): 5.36036, 2.5933, 2.572
Dipole moment mu (Debye): 1.0079
Isotropic polarizability alpha (Bohr^3): 64.82
HOMO energy (Hartree): -0.2051
LUMO energy (Hartree): 0.0132
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 625.5764
Zero-point vibrational energy (Hartree): 0.13799
Internal energy at 0 K (Hartree): -288.573475
Internal energy at 298.15 K (Hartree): -288.567659
Enthalpy at 298.15 K (Hartree): -288.566715
Free energy at 298.15 K (Hartree): -288.602557
Heat capacity at 298.15 K (cal/mol K): 23.725
Atomization energy at 0 K (kcal/mol): -1510.116096225
Atomization energy at 298.15 K (kcal/mol): -1520.687112839
Atomization enthalpy at 298.15 K (kcal/mol): -1529.57828786
Atomization free energy at 298.15 K (kcal/mol): -1403.998049235