Molecule SMILES: CC1C2C3C4C3N1C24
Rotational constants A, B, C (GHz): 4.50509, 2.24116, 2.17965
Dipole moment mu (Debye): 1.5283
Isotropic polarizability alpha (Bohr^3): 69.66
HOMO energy (Hartree): -0.2156
LUMO energy (Hartree): 0.0852
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 718.8837
Zero-point vibrational energy (Hartree): 0.143978
Internal energy at 0 K (Hartree): -326.632075
Internal energy at 298.15 K (Hartree): -326.626151
Enthalpy at 298.15 K (Hartree): -326.625207
Free energy at 298.15 K (Hartree): -326.661684
Heat capacity at 298.15 K (cal/mol K): 24.712
Atomization energy at 0 K (kcal/mol): -1643.040072677
Atomization energy at 298.15 K (kcal/mol): -1654.4324985721
Atomization enthalpy at 298.15 K (kcal/mol): -1663.916042089
Atomization free energy at 298.15 K (kcal/mol): -1528.125604525