Molecule SMILES: CC1C(C)C(C)(O)C1C
Rotational constants A, B, C (GHz): 1.76269, 1.75892, 1.16871
Dipole moment mu (Debye): 1.318
Isotropic polarizability alpha (Bohr^3): 88.38
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0603
HOMO-LUMO gap (Hartree): 0.3081
Electronic spatial extent r2 (Bohr^2): 1241.907
Zero-point vibrational energy (Hartree): 0.226352
Internal energy at 0 K (Hartree): -389.498143
Internal energy at 298.15 K (Hartree): -389.487219
Enthalpy at 298.15 K (Hartree): -389.486275
Free energy at 298.15 K (Hartree): -389.532786
Heat capacity at 298.15 K (cal/mol K): 41.959
Atomization energy at 0 K (kcal/mol): -2293.5579451801
Atomization energy at 298.15 K (kcal/mol): -2308.9218755361
Atomization enthalpy at 298.15 K (kcal/mol): -2323.148759584
Atomization free energy at 298.15 K (kcal/mol): -2125.9289559741