Molecule SMILES: CC1C2C3CC3N12
Rotational constants A, B, C (GHz): 4.67858, 2.87505, 2.38605
Dipole moment mu (Debye): 1.5022
Isotropic polarizability alpha (Bohr^3): 63.14
HOMO energy (Hartree): -0.2135
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 632.9391
Zero-point vibrational energy (Hartree): 0.137486
Internal energy at 0 K (Hartree): -288.538806
Internal energy at 298.15 K (Hartree): -288.532658
Enthalpy at 298.15 K (Hartree): -288.531714
Free energy at 298.15 K (Hartree): -288.568448
Heat capacity at 298.15 K (cal/mol K): 24.315
Atomization energy at 0 K (kcal/mol): -1488.3609867041
Atomization energy at 298.15 K (kcal/mol): -1498.7236703301
Atomization enthalpy at 298.15 K (kcal/mol): -1507.614845351
Atomization free energy at 298.15 K (kcal/mol): -1382.594344754