Molecule SMILES: CC1CC2OC2C(O)C1
Rotational constants A, B, C (GHz): 2.43446, 1.45808, 1.02487
Dipole moment mu (Debye): 2.0171
Isotropic polarizability alpha (Bohr^3): 77.51
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0777
HOMO-LUMO gap (Hartree): 0.3364
Electronic spatial extent r2 (Bohr^2): 1212.9035
Zero-point vibrational energy (Hartree): 0.183565
Internal energy at 0 K (Hartree): -424.228933
Internal energy at 298.15 K (Hartree): -424.220376
Enthalpy at 298.15 K (Hartree): -424.219431
Free energy at 298.15 K (Hartree): -424.261798
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -1988.6356343551
Atomization energy at 298.15 K (kcal/mol): -2001.930040029
Atomization enthalpy at 298.15 K (kcal/mol): -2013.784312548
Atomization free energy at 298.15 K (kcal/mol): -1846.376834019