Molecule SMILES: OC1C2CC3(O)CC2C13
Rotational constants A, B, C (GHz): 2.67607, 1.75459, 1.43538
Dipole moment mu (Debye): 2.3042
Isotropic polarizability alpha (Bohr^3): 74.22
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3165
Electronic spatial extent r2 (Bohr^2): 969.461
Zero-point vibrational energy (Hartree): 0.160909
Internal energy at 0 K (Hartree): -422.99177
Internal energy at 298.15 K (Hartree): -422.984456
Enthalpy at 298.15 K (Hartree): -422.983512
Free energy at 298.15 K (Hartree): -423.022932
Heat capacity at 298.15 K (cal/mol K): 30.753
Atomization energy at 0 K (kcal/mol): -1840.156337302
Atomization energy at 298.15 K (kcal/mol): -1852.453631175
Atomization enthalpy at 298.15 K (kcal/mol): -1863.122539193
Atomization free energy at 298.15 K (kcal/mol): -1710.199850911