Molecule SMILES: CC1(C)OCC(O1)C=O
Rotational constants A, B, C (GHz): 3.27863, 1.15449, 1.08518
Dipole moment mu (Debye): 2.2674
Isotropic polarizability alpha (Bohr^3): 71.44
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1198.1074
Zero-point vibrational energy (Hartree): 0.156259
Internal energy at 0 K (Hartree): -460.183579
Internal energy at 298.15 K (Hartree): -460.174251
Enthalpy at 298.15 K (Hartree): -460.173307
Free energy at 298.15 K (Hartree): -460.218221
Heat capacity at 298.15 K (cal/mol K): 34.035
Atomization energy at 0 K (kcal/mol): -1823.8423583201
Atomization energy at 298.15 K (kcal/mol): -1834.8752215581
Atomization enthalpy at 298.15 K (kcal/mol): -1845.5441295761
Atomization free energy at 298.15 K (kcal/mol): -1695.8135795771