Molecule SMILES: CC1(C=CCOC1=O)C
Rotational constants A, B, C (GHz): 2.26522, 1.72299, 1.24797
Dipole moment mu (Debye): 3.9525
Isotropic polarizability alpha (Bohr^3): 77.59
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2648
Electronic spatial extent r2 (Bohr^2): 1079.055
Zero-point vibrational energy (Hartree): 0.158546
Internal energy at 0 K (Hartree): -423.074158
Internal energy at 298.15 K (Hartree): -423.065179
Enthalpy at 298.15 K (Hartree): -423.064235
Free energy at 298.15 K (Hartree): -423.108469
Heat capacity at 298.15 K (cal/mol K): 33.396
Atomization energy at 0 K (kcal/mol): -1891.8555487941
Atomization energy at 298.15 K (kcal/mol): -1903.1080401821
Atomization enthalpy at 298.15 K (kcal/mol): -1913.7769482
Atomization free energy at 298.15 K (kcal/mol): -1763.8750882441