Molecule SMILES: CC12CC34C=CC(C13)N24
Rotational constants A, B, C (GHz): 4.03621, 1.7131, 1.42443
Dipole moment mu (Debye): 1.5645
Isotropic polarizability alpha (Bohr^3): 80.17
HOMO energy (Hartree): -0.2168
LUMO energy (Hartree): -0.0055
HOMO-LUMO gap (Hartree): 0.2113
Electronic spatial extent r2 (Bohr^2): 938.3134
Zero-point vibrational energy (Hartree): 0.148236
Internal energy at 0 K (Hartree): -364.694176
Internal energy at 298.15 K (Hartree): -364.68739
Enthalpy at 298.15 K (Hartree): -364.686446
Free energy at 298.15 K (Hartree): -364.724745
Heat capacity at 298.15 K (cal/mol K): 28.681
Atomization energy at 0 K (kcal/mol): -1778.1609581381
Atomization energy at 298.15 K (kcal/mol): -1789.9016515281
Atomization enthalpy at 298.15 K (kcal/mol): -1799.977563541
Atomization free energy at 298.15 K (kcal/mol): -1654.7217802211