Molecule SMILES: OC1CCC=C1C1CO1
Rotational constants A, B, C (GHz): 3.10151, 1.31765, 1.02026
Dipole moment mu (Debye): 1.8247
Isotropic polarizability alpha (Bohr^3): 78.33
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): 0.0081
HOMO-LUMO gap (Hartree): 0.245
Electronic spatial extent r2 (Bohr^2): 1186.6796
Zero-point vibrational energy (Hartree): 0.160256
Internal energy at 0 K (Hartree): -423.01453
Internal energy at 298.15 K (Hartree): -423.006372
Enthalpy at 298.15 K (Hartree): -423.005428
Free energy at 298.15 K (Hartree): -423.047361
Heat capacity at 298.15 K (cal/mol K): 31.445
Atomization energy at 0 K (kcal/mol): -1854.4384421421
Atomization energy at 298.15 K (kcal/mol): -1866.2061184191
Atomization enthalpy at 298.15 K (kcal/mol): -1876.875026437
Atomization free energy at 298.15 K (kcal/mol): -1725.5292682721