Molecule SMILES: CC12CC3C4CC4C1N23
Rotational constants A, B, C (GHz): 3.4238, 1.58532, 1.46756
Dipole moment mu (Debye): 1.5541
Isotropic polarizability alpha (Bohr^3): 80.72
HOMO energy (Hartree): -0.2207
LUMO energy (Hartree): 0.0781
HOMO-LUMO gap (Hartree): 0.2988
Electronic spatial extent r2 (Bohr^2): 991.2591
Zero-point vibrational energy (Hartree): 0.173514
Internal energy at 0 K (Hartree): -365.963406
Internal energy at 298.15 K (Hartree): -365.956319
Enthalpy at 298.15 K (Hartree): -365.955375
Free energy at 298.15 K (Hartree): -365.994421
Heat capacity at 298.15 K (cal/mol K): 29.833
Atomization energy at 0 K (kcal/mol): -1946.7625862941
Atomization energy at 298.15 K (kcal/mol): -1960.0915049631
Atomization enthalpy at 298.15 K (kcal/mol): -1971.353408986
Atomization free energy at 298.15 K (kcal/mol): -1810.2323156191