Molecule SMILES: CCCc1coc(n1)C
Rotational constants A, B, C (GHz): 4.44792, 0.79851, 0.71169
Dipole moment mu (Debye): 0.9357
Isotropic polarizability alpha (Bohr^3): 82.8
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0134
HOMO-LUMO gap (Hartree): 0.2403
Electronic spatial extent r2 (Bohr^2): 1653.4782
Zero-point vibrational energy (Hartree): 0.170613
Internal energy at 0 K (Hartree): -403.204605
Internal energy at 298.15 K (Hartree): -403.195105
Enthalpy at 298.15 K (Hartree): -403.194161
Free energy at 298.15 K (Hartree): -403.239853
Heat capacity at 298.15 K (cal/mol K): 33.917
Atomization energy at 0 K (kcal/mol): -1961.4412768221
Atomization energy at 298.15 K (kcal/mol): -1973.2553887651
Atomization enthalpy at 298.15 K (kcal/mol): -1984.517292788
Atomization free energy at 298.15 K (kcal/mol): -1827.311228072