Molecule SMILES: CC1(CC(=O)C1)OC=O
Rotational constants A, B, C (GHz): 3.6656, 0.93524, 0.87129
Dipole moment mu (Debye): 2.4746
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2602
LUMO energy (Hartree): -0.0384
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1330.3617
Zero-point vibrational energy (Hartree): 0.132324
Internal energy at 0 K (Hartree): -458.994537
Internal energy at 298.15 K (Hartree): -458.985547
Enthalpy at 298.15 K (Hartree): -458.984603
Free energy at 298.15 K (Hartree): -459.02871
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -1705.5594218561
Atomization energy at 298.15 K (kcal/mol): -1715.027277648
Atomization enthalpy at 298.15 K (kcal/mol): -1724.510193656
Atomization free energy at 298.15 K (kcal/mol): -1590.607303164