Molecule SMILES: C1CC1C2(CC2)OC=O
Rotational constants A, B, C (GHz): 2.27458, 1.32508, 0.96719
Dipole moment mu (Debye): 3.9102
Isotropic polarizability alpha (Bohr^3): 77.28
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0011
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1262.7101
Zero-point vibrational energy (Hartree): 0.157657
Internal energy at 0 K (Hartree): -423.011979
Internal energy at 298.15 K (Hartree): -423.003052
Enthalpy at 298.15 K (Hartree): -423.002108
Free energy at 298.15 K (Hartree): -423.046098
Heat capacity at 298.15 K (cal/mol K): 33.152
Atomization energy at 0 K (kcal/mol): -1852.8376666831
Atomization energy at 298.15 K (kcal/mol): -1864.122788539
Atomization enthalpy at 298.15 K (kcal/mol): -1874.791696557
Atomization free energy at 298.15 K (kcal/mol): -1724.736724405