Molecule SMILES: CCCc1cnon1
Rotational constants A, B, C (GHz): 6.77138, 1.03637, 0.95923
Dipole moment mu (Debye): 3.8791
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2973
LUMO energy (Hartree): -0.0408
HOMO-LUMO gap (Hartree): 0.2565
Electronic spatial extent r2 (Bohr^2): 1211.1616
Zero-point vibrational energy (Hartree): 0.130592
Internal energy at 0 K (Hartree): -379.893083
Internal energy at 298.15 K (Hartree): -379.885387
Enthalpy at 298.15 K (Hartree): -379.884443
Free energy at 298.15 K (Hartree): -379.926257
Heat capacity at 298.15 K (cal/mol K): 27.074
Atomization energy at 0 K (kcal/mol): -1521.544917642
Atomization energy at 298.15 K (kcal/mol): -1530.935589827
Atomization enthalpy at 298.15 K (kcal/mol): -1539.826137339
Atomization free energy at 298.15 K (kcal/mol): -1414.9888693701