Molecule SMILES: CC1C2OC1C(C)C=C2
Rotational constants A, B, C (GHz): 2.51596, 1.61516, 1.27391
Dipole moment mu (Debye): 1.6891
Isotropic polarizability alpha (Bohr^3): 82.53
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0064
HOMO-LUMO gap (Hartree): 0.2377
Electronic spatial extent r2 (Bohr^2): 1101.7582
Zero-point vibrational energy (Hartree): 0.183423
Internal energy at 0 K (Hartree): -387.082964
Internal energy at 298.15 K (Hartree): -387.074752
Enthalpy at 298.15 K (Hartree): -387.073808
Free energy at 298.15 K (Hartree): -387.11514
Heat capacity at 298.15 K (cal/mol K): 32.912
Atomization energy at 0 K (kcal/mol): -2033.7146258971
Atomization energy at 298.15 K (kcal/mol): -2047.226149685
Atomization enthalpy at 298.15 K (kcal/mol): -2059.081049713
Atomization free energy at 298.15 K (kcal/mol): -1891.279495532