Molecule SMILES: CC(C)(C(=O)C1CC1)O
Rotational constants A, B, C (GHz): 2.8222, 1.10474, 1.0314
Dipole moment mu (Debye): 1.4884
Isotropic polarizability alpha (Bohr^3): 79.97
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): -0.0173
HOMO-LUMO gap (Hartree): 0.2157
Electronic spatial extent r2 (Bohr^2): 1304.552
Zero-point vibrational energy (Hartree): 0.179488
Internal energy at 0 K (Hartree): -424.24105
Internal energy at 298.15 K (Hartree): -424.230735
Enthalpy at 298.15 K (Hartree): -424.229791
Free energy at 298.15 K (Hartree): -424.276725
Heat capacity at 298.15 K (cal/mol K): 38.118
Atomization energy at 0 K (kcal/mol): -1996.239160908
Atomization energy at 298.15 K (kcal/mol): -2008.43040576
Atomization enthalpy at 298.15 K (kcal/mol): -2020.285305788
Atomization free energy at 298.15 K (kcal/mol): -1855.743660862