Molecule SMILES: CC1OC2CC2(O)C=C1
Rotational constants A, B, C (GHz): 3.42043, 1.30156, 1.08891
Dipole moment mu (Debye): 1.8784
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.23
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2324
Electronic spatial extent r2 (Bohr^2): 1155.1809
Zero-point vibrational energy (Hartree): 0.158528
Internal energy at 0 K (Hartree): -423.0106
Internal energy at 298.15 K (Hartree): -423.002223
Enthalpy at 298.15 K (Hartree): -423.001279
Free energy at 298.15 K (Hartree): -423.04318
Heat capacity at 298.15 K (cal/mol K): 33.123
Atomization energy at 0 K (kcal/mol): -1851.9723317721
Atomization energy at 298.15 K (kcal/mol): -1863.6025835781
Atomization enthalpy at 298.15 K (kcal/mol): -1874.271491596
Atomization free energy at 298.15 K (kcal/mol): -1722.9056531431