Molecule SMILES: CC1(CO)CC2COC12
Rotational constants A, B, C (GHz): 3.37165, 1.19073, 1.08463
Dipole moment mu (Debye): 2.2585
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2398
LUMO energy (Hartree): 0.0687
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1197.2561
Zero-point vibrational energy (Hartree): 0.182017
Internal energy at 0 K (Hartree): -424.186559
Internal energy at 298.15 K (Hartree): -424.177558
Enthalpy at 298.15 K (Hartree): -424.176613
Free energy at 298.15 K (Hartree): -424.22008
Heat capacity at 298.15 K (cal/mol K): 34.297
Atomization energy at 0 K (kcal/mol): -1962.0455679891
Atomization energy at 298.15 K (kcal/mol): -1975.061359667
Atomization enthalpy at 298.15 K (kcal/mol): -1986.915632186
Atomization free energy at 298.15 K (kcal/mol): -1820.198413557