Molecule SMILES: CC(O)C1C2CCC1O2
Rotational constants A, B, C (GHz): 2.8823, 1.23724, 1.15483
Dipole moment mu (Debye): 1.4348
Isotropic polarizability alpha (Bohr^3): 77.01
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.067
HOMO-LUMO gap (Hartree): 0.3085
Electronic spatial extent r2 (Bohr^2): 1184.1026
Zero-point vibrational energy (Hartree): 0.183391
Internal energy at 0 K (Hartree): -424.203945
Internal energy at 298.15 K (Hartree): -424.195426
Enthalpy at 298.15 K (Hartree): -424.194482
Free energy at 298.15 K (Hartree): -424.237177
Heat capacity at 298.15 K (cal/mol K): 33.331
Atomization energy at 0 K (kcal/mol): -1972.955439463
Atomization energy at 298.15 K (kcal/mol): -1986.273690479
Atomization enthalpy at 298.15 K (kcal/mol): -1998.128590507
Atomization free energy at 298.15 K (kcal/mol): -1830.9269349301