Molecule SMILES: CC1C2OC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.38075, 1.37493, 1.31161
Dipole moment mu (Debye): 0.8433
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2384
LUMO energy (Hartree): -0.0359
HOMO-LUMO gap (Hartree): 0.2025
Electronic spatial extent r2 (Bohr^2): 1113.5894
Zero-point vibrational energy (Hartree): 0.156318
Internal energy at 0 K (Hartree): -422.974382
Internal energy at 298.15 K (Hartree): -422.96534
Enthalpy at 298.15 K (Hartree): -422.964396
Free energy at 298.15 K (Hartree): -423.008021
Heat capacity at 298.15 K (cal/mol K): 33.677
Atomization energy at 0 K (kcal/mol): -1829.2452108101
Atomization energy at 298.15 K (kcal/mol): -1840.4581691311
Atomization enthalpy at 298.15 K (kcal/mol): -1851.127077149
Atomization free energy at 298.15 K (kcal/mol): -1700.843064212