Molecule SMILES: CC1OC2CC1(C2)C=O
Rotational constants A, B, C (GHz): 2.49745, 1.61811, 1.23096
Dipole moment mu (Debye): 1.5912
Isotropic polarizability alpha (Bohr^3): 75.73
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0309
HOMO-LUMO gap (Hartree): 0.2171
Electronic spatial extent r2 (Bohr^2): 1062.7093
Zero-point vibrational energy (Hartree): 0.159094
Internal energy at 0 K (Hartree): -423.01668
Internal energy at 298.15 K (Hartree): -423.008554
Enthalpy at 298.15 K (Hartree): -423.00761
Free energy at 298.15 K (Hartree): -423.049462
Heat capacity at 298.15 K (cal/mol K): 31.301
Atomization energy at 0 K (kcal/mol): -1855.7875864921
Atomization energy at 298.15 K (kcal/mol): -1867.575343057
Atomization enthalpy at 298.15 K (kcal/mol): -1878.244251075
Atomization free energy at 298.15 K (kcal/mol): -1726.847664681