Molecule SMILES: CC1(O)CCC2CC1O2
Rotational constants A, B, C (GHz): 2.57041, 1.56741, 1.49659
Dipole moment mu (Debye): 1.7651
Isotropic polarizability alpha (Bohr^3): 76.77
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1027.0588
Zero-point vibrational energy (Hartree): 0.183433
Internal energy at 0 K (Hartree): -424.223386
Internal energy at 298.15 K (Hartree): -424.215134
Enthalpy at 298.15 K (Hartree): -424.21419
Free energy at 298.15 K (Hartree): -424.255481
Heat capacity at 298.15 K (cal/mol K): 33.544
Atomization energy at 0 K (kcal/mol): -1985.1548419321
Atomization energy at 298.15 K (kcal/mol): -1998.6406378511
Atomization enthalpy at 298.15 K (kcal/mol): -2010.495537879
Atomization free energy at 298.15 K (kcal/mol): -1842.412859666