Molecule SMILES: CC1(CO)CC(O)C1=O
Rotational constants A, B, C (GHz): 2.67496, 1.26414, 1.10297
Dipole moment mu (Debye): 2.2141
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): -0.0417
HOMO-LUMO gap (Hartree): 0.196
Electronic spatial extent r2 (Bohr^2): 1173.6303
Zero-point vibrational energy (Hartree): 0.157068
Internal energy at 0 K (Hartree): -460.160101
Internal energy at 298.15 K (Hartree): -460.150422
Enthalpy at 298.15 K (Hartree): -460.149477
Free energy at 298.15 K (Hartree): -460.194559
Heat capacity at 298.15 K (cal/mol K): 35.591
Atomization energy at 0 K (kcal/mol): -1809.1097020181
Atomization energy at 298.15 K (kcal/mol): -1819.922309597
Atomization enthalpy at 298.15 K (kcal/mol): -1830.590590106
Atomization free energy at 298.15 K (kcal/mol): -1680.9654616191