Molecule SMILES: CC1C2C3CC4C1N4C23
Rotational constants A, B, C (GHz): 2.69103, 1.91101, 1.78255
Dipole moment mu (Debye): 1.6611
Isotropic polarizability alpha (Bohr^3): 79.52
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3099
Electronic spatial extent r2 (Bohr^2): 911.9155
Zero-point vibrational energy (Hartree): 0.174928
Internal energy at 0 K (Hartree): -366.003439
Internal energy at 298.15 K (Hartree): -365.996735
Enthalpy at 298.15 K (Hartree): -365.995791
Free energy at 298.15 K (Hartree): -366.034101
Heat capacity at 298.15 K (cal/mol K): 28.471
Atomization energy at 0 K (kcal/mol): -1971.8836540911
Atomization energy at 298.15 K (kcal/mol): -1985.4529087071
Atomization enthalpy at 298.15 K (kcal/mol): -1996.71481273
Atomization free energy at 298.15 K (kcal/mol): -1835.1318727391