Molecule SMILES: COC1OC2CC2C=C1
Rotational constants A, B, C (GHz): 2.9519, 1.47572, 1.24023
Dipole moment mu (Debye): 0.4349
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0104
HOMO-LUMO gap (Hartree): 0.2461
Electronic spatial extent r2 (Bohr^2): 1080.9922
Zero-point vibrational energy (Hartree): 0.159885
Internal energy at 0 K (Hartree): -423.006679
Internal energy at 298.15 K (Hartree): -422.998577
Enthalpy at 298.15 K (Hartree): -422.997633
Free energy at 298.15 K (Hartree): -423.039312
Heat capacity at 298.15 K (cal/mol K): 31.293
Atomization energy at 0 K (kcal/mol): -1849.5118689831
Atomization energy at 298.15 K (kcal/mol): -1861.314685764
Atomization enthalpy at 298.15 K (kcal/mol): -1871.983593782
Atomization free energy at 298.15 K (kcal/mol): -1720.478448331