Molecule SMILES: CC1N2C3C1=CCC23C
Rotational constants A, B, C (GHz): 3.08003, 1.60445, 1.21687
Dipole moment mu (Debye): 0.7081
Isotropic polarizability alpha (Bohr^3): 87.07
HOMO energy (Hartree): -0.2043
LUMO energy (Hartree): -0.0328
HOMO-LUMO gap (Hartree): 0.1714
Electronic spatial extent r2 (Bohr^2): 1085.023
Zero-point vibrational energy (Hartree): 0.170086
Internal energy at 0 K (Hartree): -365.902707
Internal energy at 298.15 K (Hartree): -365.894562
Enthalpy at 298.15 K (Hartree): -365.893618
Free energy at 298.15 K (Hartree): -365.934637
Heat capacity at 298.15 K (cal/mol K): 32.773
Atomization energy at 0 K (kcal/mol): -1908.673417503
Atomization energy at 298.15 K (kcal/mol): -1921.3384316501
Atomization enthalpy at 298.15 K (kcal/mol): -1932.600335673
Atomization free energy at 298.15 K (kcal/mol): -1772.717317563