Molecule SMILES: CC1C2CC3C4C2C1N34
Rotational constants A, B, C (GHz): 2.94397, 1.85623, 1.73004
Dipole moment mu (Debye): 1.7553
Isotropic polarizability alpha (Bohr^3): 80.14
HOMO energy (Hartree): -0.2178
LUMO energy (Hartree): 0.0817
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 912.074
Zero-point vibrational energy (Hartree): 0.174094
Internal energy at 0 K (Hartree): -365.960941
Internal energy at 298.15 K (Hartree): -365.95422
Enthalpy at 298.15 K (Hartree): -365.953276
Free energy at 298.15 K (Hartree): -365.991633
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1945.2157766091
Atomization energy at 298.15 K (kcal/mol): -1958.7743635721
Atomization enthalpy at 298.15 K (kcal/mol): -1970.036267595
Atomization free energy at 298.15 K (kcal/mol): -1808.4828205271