Molecule SMILES: CC(C)(O)C1CC1(C)O
Rotational constants A, B, C (GHz): 2.55603, 1.13362, 1.082
Dipole moment mu (Debye): 1.1113
Isotropic polarizability alpha (Bohr^3): 82.55
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0635
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1302.1429
Zero-point vibrational energy (Hartree): 0.201611
Internal energy at 0 K (Hartree): -425.419857
Internal energy at 298.15 K (Hartree): -425.408986
Enthalpy at 298.15 K (Hartree): -425.408042
Free energy at 298.15 K (Hartree): -425.454617
Heat capacity at 298.15 K (cal/mol K): 41.896
Atomization energy at 0 K (kcal/mol): -2108.0995427571
Atomization energy at 298.15 K (kcal/mol): -2121.7189980931
Atomization enthalpy at 298.15 K (kcal/mol): -2134.759890131
Atomization free energy at 298.15 K (kcal/mol): -1953.658910204