Molecule SMILES: CC1C2C3C4C3C1(C)N24
Rotational constants A, B, C (GHz): 2.46171, 2.10174, 1.54985
Dipole moment mu (Debye): 1.7316
Isotropic polarizability alpha (Bohr^3): 80.81
HOMO energy (Hartree): -0.2183
LUMO energy (Hartree): 0.0836
HOMO-LUMO gap (Hartree): 0.3019
Electronic spatial extent r2 (Bohr^2): 954.7008
Zero-point vibrational energy (Hartree): 0.171559
Internal energy at 0 K (Hartree): -365.934628
Internal energy at 298.15 K (Hartree): -365.927059
Enthalpy at 298.15 K (Hartree): -365.926114
Free energy at 298.15 K (Hartree): -365.966079
Heat capacity at 298.15 K (cal/mol K): 30.919
Atomization energy at 0 K (kcal/mol): -1928.704132292
Atomization energy at 298.15 K (kcal/mol): -1941.7305916231
Atomization enthalpy at 298.15 K (kcal/mol): -1952.991868137
Atomization free energy at 298.15 K (kcal/mol): -1792.4474555411