Molecule SMILES: CC1C2C3N2C2C1C32C
Rotational constants A, B, C (GHz): 3.33097, 1.56872, 1.3551
Dipole moment mu (Debye): 1.8829
Isotropic polarizability alpha (Bohr^3): 81.06
HOMO energy (Hartree): -0.2172
LUMO energy (Hartree): 0.0799
HOMO-LUMO gap (Hartree): 0.2971
Electronic spatial extent r2 (Bohr^2): 1036.5273
Zero-point vibrational energy (Hartree): 0.171904
Internal energy at 0 K (Hartree): -365.965569
Internal energy at 298.15 K (Hartree): -365.957905
Enthalpy at 298.15 K (Hartree): -365.956961
Free energy at 298.15 K (Hartree): -365.997219
Heat capacity at 298.15 K (cal/mol K): 31.007
Atomization energy at 0 K (kcal/mol): -1948.119888261
Atomization energy at 298.15 K (kcal/mol): -1961.086734237
Atomization enthalpy at 298.15 K (kcal/mol): -1972.34863826
Atomization free energy at 298.15 K (kcal/mol): -1811.988085801