Molecule SMILES: CC(C)C(=O)CC1CO1
Rotational constants A, B, C (GHz): 3.83711, 0.77081, 0.72008
Dipole moment mu (Debye): 2.0844
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): -0.0163
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1654.8511
Zero-point vibrational energy (Hartree): 0.179333
Internal energy at 0 K (Hartree): -424.228317
Internal energy at 298.15 K (Hartree): -424.217856
Enthalpy at 298.15 K (Hartree): -424.216912
Free energy at 298.15 K (Hartree): -424.265549
Heat capacity at 298.15 K (cal/mol K): 36.717
Atomization energy at 0 K (kcal/mol): -1988.2490888111
Atomization energy at 298.15 K (kcal/mol): -2000.348717349
Atomization enthalpy at 298.15 K (kcal/mol): -2012.203617377
Atomization free energy at 298.15 K (kcal/mol): -1848.7306202781