Molecule SMILES: CC1CC2C(CO)C2O1
Rotational constants A, B, C (GHz): 2.35596, 1.49398, 1.1983
Dipole moment mu (Debye): 2.986
Isotropic polarizability alpha (Bohr^3): 77.36
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0722
HOMO-LUMO gap (Hartree): 0.3176
Electronic spatial extent r2 (Bohr^2): 1142.2372
Zero-point vibrational energy (Hartree): 0.183528
Internal energy at 0 K (Hartree): -424.212322
Internal energy at 298.15 K (Hartree): -424.203659
Enthalpy at 298.15 K (Hartree): -424.202715
Free energy at 298.15 K (Hartree): -424.245984
Heat capacity at 298.15 K (cal/mol K): 33.472
Atomization energy at 0 K (kcal/mol): -1978.212082356
Atomization energy at 298.15 K (kcal/mol): -1991.4399720761
Atomization enthalpy at 298.15 K (kcal/mol): -2003.2948721041
Atomization free energy at 298.15 K (kcal/mol): -1836.4534066931