Molecule SMILES: CC(CC1CO1)C(C)=O
Rotational constants A, B, C (GHz): 3.20542, 0.81388, 0.78265
Dipole moment mu (Debye): 1.19
Isotropic polarizability alpha (Bohr^3): 79.42
HOMO energy (Hartree): -0.2416
LUMO energy (Hartree): -0.0114
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1574.0022
Zero-point vibrational energy (Hartree): 0.179299
Internal energy at 0 K (Hartree): -424.228434
Internal energy at 298.15 K (Hartree): -424.217933
Enthalpy at 298.15 K (Hartree): -424.216989
Free energy at 298.15 K (Hartree): -424.265576
Heat capacity at 298.15 K (cal/mol K): 36.769
Atomization energy at 0 K (kcal/mol): -1988.3225073641
Atomization energy at 298.15 K (kcal/mol): -2000.3970355421
Atomization enthalpy at 298.15 K (kcal/mol): -2012.2519355701
Atomization free energy at 298.15 K (kcal/mol): -1848.7475630211