Molecule SMILES: CC1C2C3CC4C1N2C34
Rotational constants A, B, C (GHz): 2.87877, 1.94644, 1.72942
Dipole moment mu (Debye): 1.7556
Isotropic polarizability alpha (Bohr^3): 79.63
HOMO energy (Hartree): -0.2107
LUMO energy (Hartree): 0.0588
HOMO-LUMO gap (Hartree): 0.2694
Electronic spatial extent r2 (Bohr^2): 904.6604
Zero-point vibrational energy (Hartree): 0.173998
Internal energy at 0 K (Hartree): -365.927613
Internal energy at 298.15 K (Hartree): -365.920697
Enthalpy at 298.15 K (Hartree): -365.919753
Free energy at 298.15 K (Hartree): -365.960504
Heat capacity at 298.15 K (cal/mol K): 28.181
Atomization energy at 0 K (kcal/mol): -1924.3021566571
Atomization energy at 298.15 K (kcal/mol): -1937.7383793651
Atomization enthalpy at 298.15 K (kcal/mol): -1949.000283388
Atomization free energy at 298.15 K (kcal/mol): -1788.9490928661