Molecule SMILES: CC1C2=CCN3C2C13C
Rotational constants A, B, C (GHz): 2.2794, 2.05141, 1.38902
Dipole moment mu (Debye): 1.1863
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.205
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.1666
Electronic spatial extent r2 (Bohr^2): 1013.9503
Zero-point vibrational energy (Hartree): 0.17004
Internal energy at 0 K (Hartree): -365.89753
Internal energy at 298.15 K (Hartree): -365.889342
Enthalpy at 298.15 K (Hartree): -365.888398
Free energy at 298.15 K (Hartree): -365.929582
Heat capacity at 298.15 K (cal/mol K): 32.686
Atomization energy at 0 K (kcal/mol): -1905.4248034101
Atomization energy at 298.15 K (kcal/mol): -1918.0628346701
Atomization enthalpy at 298.15 K (kcal/mol): -1929.324738693
Atomization free energy at 298.15 K (kcal/mol): -1769.545259568