Molecule SMILES: CC12OC1C1=CCCC21
Rotational constants A, B, C (GHz): 3.61527, 1.40062, 1.17456
Dipole moment mu (Debye): 1.5012
Isotropic polarizability alpha (Bohr^3): 82.26
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0065
HOMO-LUMO gap (Hartree): 0.2383
Electronic spatial extent r2 (Bohr^2): 1099.6274
Zero-point vibrational energy (Hartree): 0.159524
Internal energy at 0 K (Hartree): -385.842509
Internal energy at 298.15 K (Hartree): -385.83481
Enthalpy at 298.15 K (Hartree): -385.833866
Free energy at 298.15 K (Hartree): -385.874342
Heat capacity at 298.15 K (cal/mol K): 30.708
Atomization energy at 0 K (kcal/mol): -1883.1695692161
Atomization energy at 298.15 K (kcal/mol): -1895.225899633
Atomization enthalpy at 298.15 K (kcal/mol): -1905.894807651
Atomization free energy at 298.15 K (kcal/mol): -1753.890165036