Molecule SMILES: CC1C(O)C(C)C1(C)O
Rotational constants A, B, C (GHz): 1.79627, 1.73436, 1.18711
Dipole moment mu (Debye): 0.5736
Isotropic polarizability alpha (Bohr^3): 81.36
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): 0.0632
HOMO-LUMO gap (Hartree): 0.3076
Electronic spatial extent r2 (Bohr^2): 1191.0955
Zero-point vibrational energy (Hartree): 0.202946
Internal energy at 0 K (Hartree): -425.424491
Internal energy at 298.15 K (Hartree): -425.413881
Enthalpy at 298.15 K (Hartree): -425.412937
Free energy at 298.15 K (Hartree): -425.458808
Heat capacity at 298.15 K (cal/mol K): 40.673
Atomization energy at 0 K (kcal/mol): -2111.0074194631
Atomization energy at 298.15 K (kcal/mol): -2124.790654648
Atomization enthalpy at 298.15 K (kcal/mol): -2137.831546686
Atomization free energy at 298.15 K (kcal/mol): -1956.288800423