Molecule SMILES: CC1CCC11COCO1
Rotational constants A, B, C (GHz): 2.67736, 1.42644, 1.20636
Dipole moment mu (Debye): 1.0562
Isotropic polarizability alpha (Bohr^3): 78.06
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.0839
HOMO-LUMO gap (Hartree): 0.3287
Electronic spatial extent r2 (Bohr^2): 1137.0545
Zero-point vibrational energy (Hartree): 0.182977
Internal energy at 0 K (Hartree): -424.221623
Internal energy at 298.15 K (Hartree): -424.21295
Enthalpy at 298.15 K (Hartree): -424.212006
Free energy at 298.15 K (Hartree): -424.255365
Heat capacity at 298.15 K (cal/mol K): 32.749
Atomization energy at 0 K (kcal/mol): -1984.0485435651
Atomization energy at 298.15 K (kcal/mol): -1997.2701581951
Atomization enthalpy at 298.15 K (kcal/mol): -2009.125058223
Atomization free energy at 298.15 K (kcal/mol): -1842.3400686221