Molecule SMILES: CC1(C)COC(O1)C=O
Rotational constants A, B, C (GHz): 3.3448, 1.06763, 1.01025
Dipole moment mu (Debye): 3.9982
Isotropic polarizability alpha (Bohr^3): 72.23
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): -0.0329
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1261.5532
Zero-point vibrational energy (Hartree): 0.156457
Internal energy at 0 K (Hartree): -460.177019
Internal energy at 298.15 K (Hartree): -460.167612
Enthalpy at 298.15 K (Hartree): -460.166668
Free energy at 298.15 K (Hartree): -460.21183
Heat capacity at 298.15 K (cal/mol K): 34.087
Atomization energy at 0 K (kcal/mol): -1819.7258992801
Atomization energy at 298.15 K (kcal/mol): -1830.7091893071
Atomization enthalpy at 298.15 K (kcal/mol): -1841.3780973251
Atomization free energy at 298.15 K (kcal/mol): -1691.8031695581