Molecule SMILES: CC1C2C3CN4C(C23)C14
Rotational constants A, B, C (GHz): 2.70453, 1.93155, 1.77056
Dipole moment mu (Debye): 1.6348
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.22
LUMO energy (Hartree): 0.0809
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 909.9013
Zero-point vibrational energy (Hartree): 0.174874
Internal energy at 0 K (Hartree): -366.001683
Internal energy at 298.15 K (Hartree): -365.994997
Enthalpy at 298.15 K (Hartree): -365.994053
Free energy at 298.15 K (Hartree): -366.032309
Heat capacity at 298.15 K (cal/mol K): 28.487
Atomization energy at 0 K (kcal/mol): -1970.7817482871
Atomization energy at 298.15 K (kcal/mol): -1984.3622980651
Atomization enthalpy at 298.15 K (kcal/mol): -1995.624202088
Atomization free energy at 298.15 K (kcal/mol): -1834.0073766111