Molecule SMILES: CCC1=CC2COC1O2
Rotational constants A, B, C (GHz): 3.54103, 1.23232, 1.18636
Dipole moment mu (Debye): 1.7656
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2375
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2443
Electronic spatial extent r2 (Bohr^2): 1146.1934
Zero-point vibrational energy (Hartree): 0.160541
Internal energy at 0 K (Hartree): -423.021837
Internal energy at 298.15 K (Hartree): -423.014031
Enthalpy at 298.15 K (Hartree): -423.013087
Free energy at 298.15 K (Hartree): -423.054573
Heat capacity at 298.15 K (cal/mol K): 30.186
Atomization energy at 0 K (kcal/mol): -1859.0236504051
Atomization energy at 298.15 K (kcal/mol): -1871.0122098501
Atomization enthalpy at 298.15 K (kcal/mol): -1881.681117868
Atomization free energy at 298.15 K (kcal/mol): -1730.0548631801