Molecule SMILES: OC12CCC1CC21CO1
Rotational constants A, B, C (GHz): 2.75898, 1.5744, 1.33059
Dipole moment mu (Debye): 1.8766
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0659
HOMO-LUMO gap (Hartree): 0.3067
Electronic spatial extent r2 (Bohr^2): 1032.8875
Zero-point vibrational energy (Hartree): 0.158928
Internal energy at 0 K (Hartree): -422.97966
Internal energy at 298.15 K (Hartree): -422.971705
Enthalpy at 298.15 K (Hartree): -422.970761
Free energy at 298.15 K (Hartree): -423.012116
Heat capacity at 298.15 K (cal/mol K): 31.631
Atomization energy at 0 K (kcal/mol): -1832.5572033121
Atomization energy at 298.15 K (kcal/mol): -1844.4522639161
Atomization enthalpy at 298.15 K (kcal/mol): -1855.121171934
Atomization free energy at 298.15 K (kcal/mol): -1703.4127135671