Molecule SMILES: CC(O)CC1(C)CC1O
Rotational constants A, B, C (GHz): 2.30609, 1.13969, 0.92107
Dipole moment mu (Debye): 1.9096
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.3154
Electronic spatial extent r2 (Bohr^2): 1399.0152
Zero-point vibrational energy (Hartree): 0.202829
Internal energy at 0 K (Hartree): -425.413116
Internal energy at 298.15 K (Hartree): -425.402305
Enthalpy at 298.15 K (Hartree): -425.401361
Free energy at 298.15 K (Hartree): -425.44877
Heat capacity at 298.15 K (cal/mol K): 40.627
Atomization energy at 0 K (kcal/mol): -2103.8695045881
Atomization energy at 298.15 K (kcal/mol): -2117.5266104641
Atomization enthalpy at 298.15 K (kcal/mol): -2130.567502502
Atomization free energy at 298.15 K (kcal/mol): -1949.9898650811