Molecule SMILES: CCC12OC1C(C)C=C2
Rotational constants A, B, C (GHz): 3.90311, 1.11874, 0.99696
Dipole moment mu (Debye): 1.6679
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2407
LUMO energy (Hartree): 0.0048
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1294.1716
Zero-point vibrational energy (Hartree): 0.181847
Internal energy at 0 K (Hartree): -387.091591
Internal energy at 298.15 K (Hartree): -387.082596
Enthalpy at 298.15 K (Hartree): -387.081652
Free energy at 298.15 K (Hartree): -387.125121
Heat capacity at 298.15 K (cal/mol K): 34.471
Atomization energy at 0 K (kcal/mol): -2039.12814604
Atomization energy at 298.15 K (kcal/mol): -2052.1483302811
Atomization enthalpy at 298.15 K (kcal/mol): -2064.003230309
Atomization free energy at 298.15 K (kcal/mol): -1897.542662861