Molecule SMILES: CC1(O)CC2CCC1O2
Rotational constants A, B, C (GHz): 2.68766, 1.60527, 1.45835
Dipole moment mu (Debye): 2.6392
Isotropic polarizability alpha (Bohr^3): 76.21
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): 0.07
HOMO-LUMO gap (Hartree): 0.316
Electronic spatial extent r2 (Bohr^2): 1022.0433
Zero-point vibrational energy (Hartree): 0.184234
Internal energy at 0 K (Hartree): -424.243813
Internal energy at 298.15 K (Hartree): -424.2358
Enthalpy at 298.15 K (Hartree): -424.234856
Free energy at 298.15 K (Hartree): -424.275774
Heat capacity at 298.15 K (cal/mol K): 32.886
Atomization energy at 0 K (kcal/mol): -1997.9729682751
Atomization energy at 298.15 K (kcal/mol): -2011.6087388451
Atomization enthalpy at 298.15 K (kcal/mol): -2023.463638873
Atomization free energy at 298.15 K (kcal/mol): -1855.146899803