Molecule SMILES: OC1CC1C1OCC=C1
Rotational constants A, B, C (GHz): 3.61881, 1.16663, 0.95723
Dipole moment mu (Debye): 2.6955
Isotropic polarizability alpha (Bohr^3): 77.74
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.2524
Electronic spatial extent r2 (Bohr^2): 1239.8927
Zero-point vibrational energy (Hartree): 0.159655
Internal energy at 0 K (Hartree): -423.005654
Internal energy at 298.15 K (Hartree): -422.997376
Enthalpy at 298.15 K (Hartree): -422.996432
Free energy at 298.15 K (Hartree): -423.03913
Heat capacity at 298.15 K (cal/mol K): 31.537
Atomization energy at 0 K (kcal/mol): -1848.868672258
Atomization energy at 298.15 K (kcal/mol): -1860.5610474551
Atomization enthalpy at 298.15 K (kcal/mol): -1871.229955473
Atomization free energy at 298.15 K (kcal/mol): -1720.3642416931