Molecule SMILES: CC1=C(C)C2OCC2C1
Rotational constants A, B, C (GHz): 2.51518, 1.56212, 1.10288
Dipole moment mu (Debye): 1.8801
Isotropic polarizability alpha (Bohr^3): 85.04
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): 0.0238
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1173.9322
Zero-point vibrational energy (Hartree): 0.182784
Internal energy at 0 K (Hartree): -387.099742
Internal energy at 298.15 K (Hartree): -387.090933
Enthalpy at 298.15 K (Hartree): -387.089988
Free energy at 298.15 K (Hartree): -387.133135
Heat capacity at 298.15 K (cal/mol K): 33.328
Atomization energy at 0 K (kcal/mol): -2044.242971899
Atomization energy at 298.15 K (kcal/mol): -2057.3798728141
Atomization enthalpy at 298.15 K (kcal/mol): -2069.234145333
Atomization free energy at 298.15 K (kcal/mol): -1902.571519987