Molecule SMILES: CC1=C(CC2OC12)C=O
Rotational constants A, B, C (GHz): 2.60607, 1.44867, 1.00501
Dipole moment mu (Debye): 3.4874
Isotropic polarizability alpha (Bohr^3): 77.73
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.0628
HOMO-LUMO gap (Hartree): 0.1848
Electronic spatial extent r2 (Bohr^2): 1160.035
Zero-point vibrational energy (Hartree): 0.135031
Internal energy at 0 K (Hartree): -421.835377
Internal energy at 298.15 K (Hartree): -421.827199
Enthalpy at 298.15 K (Hartree): -421.826255
Free energy at 298.15 K (Hartree): -421.868209
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1742.3609421791
Atomization energy at 298.15 K (kcal/mol): -1752.3389627881
Atomization enthalpy at 298.15 K (kcal/mol): -1761.821878796
Atomization free energy at 298.15 K (kcal/mol): -1626.82335759