Molecule SMILES: CC(=O)C1(CC1)OC
Rotational constants A, B, C (GHz): 2.54361, 2.08136, 1.38853
Dipole moment mu (Debye): 2.3408
Isotropic polarizability alpha (Bohr^3): 68.76
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): -0.0129
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 952.9332
Zero-point vibrational energy (Hartree): 0.150762
Internal energy at 0 K (Hartree): -384.938132
Internal energy at 298.15 K (Hartree): -384.929123
Enthalpy at 298.15 K (Hartree): -384.928179
Free energy at 298.15 K (Hartree): -384.971807
Heat capacity at 298.15 K (cal/mol K): 32.355
Atomization energy at 0 K (kcal/mol): -1710.3460605081
Atomization energy at 298.15 K (kcal/mol): -1720.6905463731
Atomization enthalpy at 298.15 K (kcal/mol): -1730.767085895
Atomization free energy at 298.15 K (kcal/mol): -1591.0936226391