Molecule SMILES: CC1OC1(C)C1(O)CC1
Rotational constants A, B, C (GHz): 2.71586, 1.23319, 1.13128
Dipole moment mu (Debye): 1.4896
Isotropic polarizability alpha (Bohr^3): 78.49
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0691
HOMO-LUMO gap (Hartree): 0.3185
Electronic spatial extent r2 (Bohr^2): 1222.7626
Zero-point vibrational energy (Hartree): 0.17907
Internal energy at 0 K (Hartree): -424.199535
Internal energy at 298.15 K (Hartree): -424.189484
Enthalpy at 298.15 K (Hartree): -424.18854
Free energy at 298.15 K (Hartree): -424.234081
Heat capacity at 298.15 K (cal/mol K): 37.857
Atomization energy at 0 K (kcal/mol): -1970.1881247731
Atomization energy at 298.15 K (kcal/mol): -1982.545032001
Atomization enthalpy at 298.15 K (kcal/mol): -1994.399932029
Atomization free energy at 298.15 K (kcal/mol): -1828.984167066