Molecule SMILES: CCCc1cnoc1C
Rotational constants A, B, C (GHz): 3.05676, 0.96552, 0.77946
Dipole moment mu (Debye): 3.4057
Isotropic polarizability alpha (Bohr^3): 82.13
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0029
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1509.6024
Zero-point vibrational energy (Hartree): 0.170214
Internal energy at 0 K (Hartree): -403.164263
Internal energy at 298.15 K (Hartree): -403.154705
Enthalpy at 298.15 K (Hartree): -403.153761
Free energy at 298.15 K (Hartree): -403.19998
Heat capacity at 298.15 K (cal/mol K): 33.958
Atomization energy at 0 K (kcal/mol): -1936.1263087441
Atomization energy at 298.15 K (kcal/mol): -1947.9040251651
Atomization enthalpy at 298.15 K (kcal/mol): -1959.165929188
Atomization free energy at 298.15 K (kcal/mol): -1802.2905617151