Molecule SMILES: CC(C)(O)C1CCC1O
Rotational constants A, B, C (GHz): 2.44981, 1.35162, 1.12645
Dipole moment mu (Debye): 2.9136
Isotropic polarizability alpha (Bohr^3): 81.5
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1223.4782
Zero-point vibrational energy (Hartree): 0.20404
Internal energy at 0 K (Hartree): -425.423155
Internal energy at 298.15 K (Hartree): -425.413103
Enthalpy at 298.15 K (Hartree): -425.412159
Free energy at 298.15 K (Hartree): -425.457278
Heat capacity at 298.15 K (cal/mol K): 39.16
Atomization energy at 0 K (kcal/mol): -2110.1690674391
Atomization energy at 298.15 K (kcal/mol): -2124.302452646
Atomization enthalpy at 298.15 K (kcal/mol): -2137.343344684
Atomization free energy at 298.15 K (kcal/mol): -1955.328711653