Molecule SMILES: CC1CC2OC2CC1C
Rotational constants A, B, C (GHz): 2.42288, 1.49934, 1.21482
Dipole moment mu (Debye): 1.8187
Isotropic polarizability alpha (Bohr^3): 84.13
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3317
Electronic spatial extent r2 (Bohr^2): 1160.8083
Zero-point vibrational energy (Hartree): 0.207198
Internal energy at 0 K (Hartree): -388.299128
Internal energy at 298.15 K (Hartree): -388.290368
Enthalpy at 298.15 K (Hartree): -388.289424
Free energy at 298.15 K (Hartree): -388.331881
Heat capacity at 298.15 K (cal/mol K): 34.944
Atomization energy at 0 K (kcal/mol): -2169.016861459
Atomization energy at 298.15 K (kcal/mol): -2183.9616158031
Atomization enthalpy at 298.15 K (kcal/mol): -2197.002507841
Atomization free energy at 298.15 K (kcal/mol): -2013.5728420151