Molecule SMILES: CC(C)C1(CO)CC1O
Rotational constants A, B, C (GHz): 1.86009, 1.39472, 1.0923
Dipole moment mu (Debye): 2.5402
Isotropic polarizability alpha (Bohr^3): 81.66
HOMO energy (Hartree): -0.2435
LUMO energy (Hartree): 0.0644
HOMO-LUMO gap (Hartree): 0.3079
Electronic spatial extent r2 (Bohr^2): 1276.7435
Zero-point vibrational energy (Hartree): 0.203578
Internal energy at 0 K (Hartree): -425.402463
Internal energy at 298.15 K (Hartree): -425.391822
Enthalpy at 298.15 K (Hartree): -425.390878
Free energy at 298.15 K (Hartree): -425.437386
Heat capacity at 298.15 K (cal/mol K): 40.271
Atomization energy at 0 K (kcal/mol): -2097.1846512111
Atomization energy at 298.15 K (kcal/mol): -2110.9484336171
Atomization enthalpy at 298.15 K (kcal/mol): -2123.989325655
Atomization free energy at 298.15 K (kcal/mol): -1942.8463026251