Molecule SMILES: CC1N2C3C4=CCC13C24
Rotational constants A, B, C (GHz): 3.35113, 1.79016, 1.40929
Dipole moment mu (Debye): 1.8057
Isotropic polarizability alpha (Bohr^3): 92.98
HOMO energy (Hartree): -0.1693
LUMO energy (Hartree): -0.1041
HOMO-LUMO gap (Hartree): 0.0652
Electronic spatial extent r2 (Bohr^2): 948.9617
Zero-point vibrational energy (Hartree): 0.144613
Internal energy at 0 K (Hartree): -364.587575
Internal energy at 298.15 K (Hartree): -364.579951
Enthalpy at 298.15 K (Hartree): -364.579007
Free energy at 298.15 K (Hartree): -364.618907
Heat capacity at 298.15 K (cal/mol K): 30.975
Atomization energy at 0 K (kcal/mol): -1711.267871229
Atomization energy at 298.15 K (kcal/mol): -1722.482712077
Atomization enthalpy at 298.15 K (kcal/mol): -1732.55862409
Atomization free energy at 298.15 K (kcal/mol): -1588.307482679