Molecule SMILES: CC1CC2OC2C(C)O1
Rotational constants A, B, C (GHz): 2.37656, 1.60329, 1.07994
Dipole moment mu (Debye): 2.2272
Isotropic polarizability alpha (Bohr^3): 78.69
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3351
Electronic spatial extent r2 (Bohr^2): 1182.2546
Zero-point vibrational energy (Hartree): 0.182362
Internal energy at 0 K (Hartree): -424.226799
Internal energy at 298.15 K (Hartree): -424.218107
Enthalpy at 298.15 K (Hartree): -424.217162
Free energy at 298.15 K (Hartree): -424.259825
Heat capacity at 298.15 K (cal/mol K): 33.721
Atomization energy at 0 K (kcal/mol): -1987.2965301491
Atomization energy at 298.15 K (kcal/mol): -2000.506222108
Atomization enthalpy at 298.15 K (kcal/mol): -2012.360494627
Atomization free energy at 298.15 K (kcal/mol): -1845.138758762