Molecule SMILES: OC12C3CC1CC23
Rotational constants A, B, C (GHz): 4.44861, 2.96936, 2.63772
Dipole moment mu (Debye): 1.2694
Isotropic polarizability alpha (Bohr^3): 60.07
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0748
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 595.9731
Zero-point vibrational energy (Hartree): 0.12644
Internal energy at 0 K (Hartree): -308.457242
Internal energy at 298.15 K (Hartree): -308.451622
Enthalpy at 298.15 K (Hartree): -308.450678
Free energy at 298.15 K (Hartree): -308.486168
Heat capacity at 298.15 K (cal/mol K): 22.965
Atomization energy at 0 K (kcal/mol): -1449.449781123
Atomization energy at 298.15 K (kcal/mol): -1459.255236757
Atomization enthalpy at 298.15 K (kcal/mol): -1467.553415773
Atomization free energy at 298.15 K (kcal/mol): -1349.971406862