Molecule SMILES: CC1N2C3C4C=C1C2C34
Rotational constants A, B, C (GHz): 3.40001, 1.89425, 1.73937
Dipole moment mu (Debye): 1.2226
Isotropic polarizability alpha (Bohr^3): 80.52
HOMO energy (Hartree): -0.1939
LUMO energy (Hartree): -0.012
HOMO-LUMO gap (Hartree): 0.1819
Electronic spatial extent r2 (Bohr^2): 862.3712
Zero-point vibrational energy (Hartree): 0.148986
Internal energy at 0 K (Hartree): -364.698332
Internal energy at 298.15 K (Hartree): -364.691625
Enthalpy at 298.15 K (Hartree): -364.690681
Free energy at 298.15 K (Hartree): -364.728871
Heat capacity at 298.15 K (cal/mol K): 28.218
Atomization energy at 0 K (kcal/mol): -1780.768885542
Atomization energy at 298.15 K (kcal/mol): -1792.559152143
Atomization enthalpy at 298.15 K (kcal/mol): -1802.635064156
Atomization free energy at 298.15 K (kcal/mol): -1657.3108823551