Molecule SMILES: CC12CC3C1N3C2
Rotational constants A, B, C (GHz): 4.94846, 2.93586, 2.5287
Dipole moment mu (Debye): 1.9165
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 613.1706
Zero-point vibrational energy (Hartree): 0.137994
Internal energy at 0 K (Hartree): -288.576502
Internal energy at 298.15 K (Hartree): -288.570677
Enthalpy at 298.15 K (Hartree): -288.569733
Free energy at 298.15 K (Hartree): -288.605607
Heat capacity at 298.15 K (cal/mol K): 23.462
Atomization energy at 0 K (kcal/mol): -1512.015565968
Atomization energy at 298.15 K (kcal/mol): -1522.580935001
Atomization enthalpy at 298.15 K (kcal/mol): -1531.472110022
Atomization free energy at 298.15 K (kcal/mol): -1405.9119516851