Molecule SMILES: CC1(C)OC2C=CCC12
Rotational constants A, B, C (GHz): 2.9663, 1.46396, 1.31761
Dipole moment mu (Debye): 1.7546
Isotropic polarizability alpha (Bohr^3): 82.32
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): 0.0138
HOMO-LUMO gap (Hartree): 0.2501
Electronic spatial extent r2 (Bohr^2): 1083.9904
Zero-point vibrational energy (Hartree): 0.182772
Internal energy at 0 K (Hartree): -387.097918
Internal energy at 298.15 K (Hartree): -387.089569
Enthalpy at 298.15 K (Hartree): -387.088624
Free energy at 298.15 K (Hartree): -387.130369
Heat capacity at 298.15 K (cal/mol K): 33.326
Atomization energy at 0 K (kcal/mol): -2043.098395483
Atomization energy at 298.15 K (kcal/mol): -2056.523950538
Atomization enthalpy at 298.15 K (kcal/mol): -2068.378223057
Atomization free energy at 298.15 K (kcal/mol): -1900.835830093