Molecule SMILES: OCC1CC2C(O)CC12
Rotational constants A, B, C (GHz): 3.13623, 1.01441, 0.98597
Dipole moment mu (Debye): 0.8195
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): 0.069
HOMO-LUMO gap (Hartree): 0.3171
Electronic spatial extent r2 (Bohr^2): 1313.6159
Zero-point vibrational energy (Hartree): 0.182735
Internal energy at 0 K (Hartree): -424.186734
Internal energy at 298.15 K (Hartree): -424.17773
Enthalpy at 298.15 K (Hartree): -424.176786
Free energy at 298.15 K (Hartree): -424.22075
Heat capacity at 298.15 K (cal/mol K): 34.401
Atomization energy at 0 K (kcal/mol): -1962.1553820641
Atomization energy at 298.15 K (kcal/mol): -1975.169291215
Atomization enthalpy at 298.15 K (kcal/mol): -1987.024191243
Atomization free energy at 298.15 K (kcal/mol): -1820.618844587