Molecule SMILES: CC12CC3C4CC1N4C23
Rotational constants A, B, C (GHz): 2.97647, 1.90546, 1.71932
Dipole moment mu (Debye): 1.7601
Isotropic polarizability alpha (Bohr^3): 80.44
HOMO energy (Hartree): -0.2092
LUMO energy (Hartree): 0.0716
HOMO-LUMO gap (Hartree): 0.2808
Electronic spatial extent r2 (Bohr^2): 909.7766
Zero-point vibrational energy (Hartree): 0.173721
Internal energy at 0 K (Hartree): -365.938919
Internal energy at 298.15 K (Hartree): -365.932288
Enthalpy at 298.15 K (Hartree): -365.931344
Free energy at 298.15 K (Hartree): -365.969354
Heat capacity at 298.15 K (cal/mol K): 28.603
Atomization energy at 0 K (kcal/mol): -1931.3967734111
Atomization energy at 298.15 K (kcal/mol): -1945.0118361841
Atomization enthalpy at 298.15 K (kcal/mol): -1956.273740207
Atomization free energy at 298.15 K (kcal/mol): -1794.5025475161