Molecule SMILES: CC12CC3C4C1N2C34C
Rotational constants A, B, C (GHz): 3.34749, 1.54528, 1.43132
Dipole moment mu (Debye): 1.5092
Isotropic polarizability alpha (Bohr^3): 81.82
HOMO energy (Hartree): -0.2163
LUMO energy (Hartree): 0.0811
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 1023.1665
Zero-point vibrational energy (Hartree): 0.171581
Internal energy at 0 K (Hartree): -365.973744
Internal energy at 298.15 K (Hartree): -365.966008
Enthalpy at 298.15 K (Hartree): -365.965064
Free energy at 298.15 K (Hartree): -366.005304
Heat capacity at 298.15 K (cal/mol K): 31.531
Atomization energy at 0 K (kcal/mol): -1953.2497743361
Atomization energy at 298.15 K (kcal/mol): -1966.1714396641
Atomization enthalpy at 298.15 K (kcal/mol): -1977.433343687
Atomization free energy at 298.15 K (kcal/mol): -1817.0614960661