Molecule SMILES: CC1C2C1C(C)OC2C
Rotational constants A, B, C (GHz): 2.12411, 1.60526, 1.21276
Dipole moment mu (Debye): 1.3927
Isotropic polarizability alpha (Bohr^3): 85.3
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0844
HOMO-LUMO gap (Hartree): 0.3223
Electronic spatial extent r2 (Bohr^2): 1185.8669
Zero-point vibrational energy (Hartree): 0.205705
Internal energy at 0 K (Hartree): -388.29959
Internal energy at 298.15 K (Hartree): -388.290264
Enthalpy at 298.15 K (Hartree): -388.289319
Free energy at 298.15 K (Hartree): -388.333082
Heat capacity at 298.15 K (cal/mol K): 36.243
Atomization energy at 0 K (kcal/mol): -2169.3067706171
Atomization energy at 298.15 K (kcal/mol): -2183.8963548671
Atomization enthalpy at 298.15 K (kcal/mol): -2196.936619396
Atomization free energy at 298.15 K (kcal/mol): -2014.3264803241