Molecule SMILES: CC1(C)OC(=O)C1C=O
Rotational constants A, B, C (GHz): 1.87871, 1.74752, 1.12683
Dipole moment mu (Debye): 3.0417
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1118.458
Zero-point vibrational energy (Hartree): 0.132745
Internal energy at 0 K (Hartree): -459.008331
Internal energy at 298.15 K (Hartree): -458.999199
Enthalpy at 298.15 K (Hartree): -458.998254
Free energy at 298.15 K (Hartree): -459.042396
Heat capacity at 298.15 K (cal/mol K): 32.932
Atomization energy at 0 K (kcal/mol): -1714.2152810021
Atomization energy at 298.15 K (kcal/mol): -1723.594030516
Atomization enthalpy at 298.15 K (kcal/mol): -1733.076319015
Atomization free energy at 298.15 K (kcal/mol): -1599.195391338