Molecule SMILES: CC1C2OC2(C)C=C1C
Rotational constants A, B, C (GHz): 2.73284, 1.43636, 1.0611
Dipole moment mu (Debye): 1.8952
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2306
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2415
Electronic spatial extent r2 (Bohr^2): 1215.7776
Zero-point vibrational energy (Hartree): 0.180965
Internal energy at 0 K (Hartree): -387.099965
Internal energy at 298.15 K (Hartree): -387.090726
Enthalpy at 298.15 K (Hartree): -387.089782
Free energy at 298.15 K (Hartree): -387.133274
Heat capacity at 298.15 K (cal/mol K): 35.538
Atomization energy at 0 K (kcal/mol): -2044.382906406
Atomization energy at 298.15 K (kcal/mol): -2057.249978451
Atomization enthalpy at 298.15 K (kcal/mol): -2069.104878479
Atomization free energy at 298.15 K (kcal/mol): -1902.658743738