Molecule SMILES: OC12COC1C=CCC2
Rotational constants A, B, C (GHz): 2.44789, 1.75413, 1.312
Dipole moment mu (Debye): 2.6397
Isotropic polarizability alpha (Bohr^3): 75.69
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2481
Electronic spatial extent r2 (Bohr^2): 1025.0313
Zero-point vibrational energy (Hartree): 0.160319
Internal energy at 0 K (Hartree): -423.018127
Internal energy at 298.15 K (Hartree): -423.010228
Enthalpy at 298.15 K (Hartree): -423.009284
Free energy at 298.15 K (Hartree): -423.050273
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -1856.695592015
Atomization energy at 298.15 K (kcal/mol): -1868.625793123
Atomization enthalpy at 298.15 K (kcal/mol): -1879.294701141
Atomization free energy at 298.15 K (kcal/mol): -1727.35657448