Molecule SMILES: CC12C3C4CC1C4N23
Rotational constants A, B, C (GHz): 4.05192, 2.3795, 2.08639
Dipole moment mu (Debye): 1.8016
Isotropic polarizability alpha (Bohr^3): 70.07
HOMO energy (Hartree): -0.2238
LUMO energy (Hartree): 0.0815
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 732.3587
Zero-point vibrational energy (Hartree): 0.143916
Internal energy at 0 K (Hartree): -326.648373
Internal energy at 298.15 K (Hartree): -326.642306
Enthalpy at 298.15 K (Hartree): -326.641362
Free energy at 298.15 K (Hartree): -326.678122
Heat capacity at 298.15 K (cal/mol K): 25.018
Atomization energy at 0 K (kcal/mol): -1653.267214359
Atomization energy at 298.15 K (kcal/mol): -1664.5699064671
Atomization enthalpy at 298.15 K (kcal/mol): -1674.053449984
Atomization free energy at 298.15 K (kcal/mol): -1538.440597467