Molecule SMILES: CC1OC2(C)CC1C2O
Rotational constants A, B, C (GHz): 2.46184, 1.55128, 1.27179
Dipole moment mu (Debye): 2.0649
Isotropic polarizability alpha (Bohr^3): 78.5
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3059
Electronic spatial extent r2 (Bohr^2): 1109.4788
Zero-point vibrational energy (Hartree): 0.181805
Internal energy at 0 K (Hartree): -424.212921
Internal energy at 298.15 K (Hartree): -424.204083
Enthalpy at 298.15 K (Hartree): -424.203138
Free energy at 298.15 K (Hartree): -424.245571
Heat capacity at 298.15 K (cal/mol K): 35.055
Atomization energy at 0 K (kcal/mol): -1978.5879602471
Atomization energy at 298.15 K (kcal/mol): -1991.7060358921
Atomization enthalpy at 298.15 K (kcal/mol): -2003.560308411
Atomization free energy at 298.15 K (kcal/mol): -1836.194245476