Molecule SMILES: OC1CC2OC2C=C1
Rotational constants A, B, C (GHz): 4.07589, 1.793, 1.37955
Dipole moment mu (Debye): 2.9042
Isotropic polarizability alpha (Bohr^3): 64.94
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 881.0389
Zero-point vibrational energy (Hartree): 0.131379
Internal energy at 0 K (Hartree): -383.7214
Internal energy at 298.15 K (Hartree): -383.714453
Enthalpy at 298.15 K (Hartree): -383.713509
Free energy at 298.15 K (Hartree): -383.752496
Heat capacity at 298.15 K (cal/mol K): 26.931
Atomization energy at 0 K (kcal/mol): -1574.6873998341
Atomization energy at 298.15 K (kcal/mol): -1584.5487037691
Atomization enthalpy at 298.15 K (kcal/mol): -1593.439251281
Atomization free energy at 298.15 K (kcal/mol): -1467.187578026