Molecule SMILES: CC12C=CC3C4C(C14)N23
Rotational constants A, B, C (GHz): 2.75439, 2.40207, 1.67534
Dipole moment mu (Debye): 1.6878
Isotropic polarizability alpha (Bohr^3): 77.95
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2215
Electronic spatial extent r2 (Bohr^2): 855.3692
Zero-point vibrational energy (Hartree): 0.149541
Internal energy at 0 K (Hartree): -364.747078
Internal energy at 298.15 K (Hartree): -364.74062
Enthalpy at 298.15 K (Hartree): -364.739676
Free energy at 298.15 K (Hartree): -364.77729
Heat capacity at 298.15 K (cal/mol K): 27.858
Atomization energy at 0 K (kcal/mol): -1811.357439256
Atomization energy at 298.15 K (kcal/mol): -1823.3039555981
Atomization enthalpy at 298.15 K (kcal/mol): -1833.379867611
Atomization free energy at 298.15 K (kcal/mol): -1687.6942406261