Molecule SMILES: C1CC1(CO)C2COC2
Rotational constants A, B, C (GHz): 2.76842, 1.16091, 1.0091
Dipole moment mu (Debye): 0.603
Isotropic polarizability alpha (Bohr^3): 78.07
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3157
Electronic spatial extent r2 (Bohr^2): 1266.3413
Zero-point vibrational energy (Hartree): 0.182267
Internal energy at 0 K (Hartree): -424.177201
Internal energy at 298.15 K (Hartree): -424.167884
Enthalpy at 298.15 K (Hartree): -424.16694
Free energy at 298.15 K (Hartree): -424.212136
Heat capacity at 298.15 K (cal/mol K): 34.374
Atomization energy at 0 K (kcal/mol): -1956.1733387671
Atomization energy at 298.15 K (kcal/mol): -1968.9908376011
Atomization enthalpy at 298.15 K (kcal/mol): -1980.845737629
Atomization free energy at 298.15 K (kcal/mol): -1815.2134820611