Molecule SMILES: CC1C2OC1(CO)C=C2
Rotational constants A, B, C (GHz): 2.40049, 1.68024, 1.23302
Dipole moment mu (Debye): 2.2805
Isotropic polarizability alpha (Bohr^3): 74.92
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0006
HOMO-LUMO gap (Hartree): 0.2385
Electronic spatial extent r2 (Bohr^2): 1071.271
Zero-point vibrational energy (Hartree): 0.158696
Internal energy at 0 K (Hartree): -422.975823
Internal energy at 298.15 K (Hartree): -422.967524
Enthalpy at 298.15 K (Hartree): -422.96658
Free energy at 298.15 K (Hartree): -423.008461
Heat capacity at 298.15 K (cal/mol K): 32.659
Atomization energy at 0 K (kcal/mol): -1830.1494512791
Atomization energy at 298.15 K (kcal/mol): -1841.8286487871
Atomization enthalpy at 298.15 K (kcal/mol): -1852.497556805
Atomization free energy at 298.15 K (kcal/mol): -1701.119168172