Molecule SMILES: CC(C)(C=O)C1(CC1)O
Rotational constants A, B, C (GHz): 2.2399, 1.29534, 1.28003
Dipole moment mu (Debye): 1.587
Isotropic polarizability alpha (Bohr^3): 78.26
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.0237
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1168.6823
Zero-point vibrational energy (Hartree): 0.178629
Internal energy at 0 K (Hartree): -424.220571
Internal energy at 298.15 K (Hartree): -424.210247
Enthalpy at 298.15 K (Hartree): -424.209303
Free energy at 298.15 K (Hartree): -424.255921
Heat capacity at 298.15 K (cal/mol K): 38.617
Atomization energy at 0 K (kcal/mol): -1983.3884040971
Atomization energy at 298.15 K (kcal/mol): -1995.574001368
Atomization enthalpy at 298.15 K (kcal/mol): -2007.428901396
Atomization free energy at 298.15 K (kcal/mol): -1842.688963626