Molecule SMILES: CC1C2(CC2)OC13CC3
Rotational constants A, B, C (GHz): 2.91218, 1.34705, 1.10115
Dipole moment mu (Debye): 1.5471
Isotropic polarizability alpha (Bohr^3): 83.36
HOMO energy (Hartree): -0.2133
LUMO energy (Hartree): 0.0787
HOMO-LUMO gap (Hartree): 0.292
Electronic spatial extent r2 (Bohr^2): 1196.9107
Zero-point vibrational energy (Hartree): 0.18078
Internal energy at 0 K (Hartree): -387.045546
Internal energy at 298.15 K (Hartree): -387.03668
Enthalpy at 298.15 K (Hartree): -387.035736
Free energy at 298.15 K (Hartree): -387.079025
Heat capacity at 298.15 K (cal/mol K): 34.75
Atomization energy at 0 K (kcal/mol): -2010.2344941351
Atomization energy at 298.15 K (kcal/mol): -2023.3356270371
Atomization enthalpy at 298.15 K (kcal/mol): -2035.190527065
Atomization free energy at 298.15 K (kcal/mol): -1868.6170079971