Molecule SMILES: CC1COC2C1C2(C)O
Rotational constants A, B, C (GHz): 2.64544, 1.30118, 1.13344
Dipole moment mu (Debye): 0.513
Isotropic polarizability alpha (Bohr^3): 78.32
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): 0.0745
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1200.0792
Zero-point vibrational energy (Hartree): 0.181414
Internal energy at 0 K (Hartree): -424.214198
Internal energy at 298.15 K (Hartree): -424.205004
Enthalpy at 298.15 K (Hartree): -424.20406
Free energy at 298.15 K (Hartree): -424.247564
Heat capacity at 298.15 K (cal/mol K): 35.497
Atomization energy at 0 K (kcal/mol): -1979.3892892401
Atomization energy at 298.15 K (kcal/mol): -1992.283971681
Atomization enthalpy at 298.15 K (kcal/mol): -2004.138871709
Atomization free energy at 298.15 K (kcal/mol): -1837.444870913