Molecule SMILES: CC1(C)C=CC2OC12
Rotational constants A, B, C (GHz): 3.28313, 2.03646, 1.79558
Dipole moment mu (Debye): 1.8054
Isotropic polarizability alpha (Bohr^3): 71.64
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2468
Electronic spatial extent r2 (Bohr^2): 837.3811
Zero-point vibrational energy (Hartree): 0.153415
Internal energy at 0 K (Hartree): -347.797052
Internal energy at 298.15 K (Hartree): -347.789592
Enthalpy at 298.15 K (Hartree): -347.788648
Free energy at 298.15 K (Hartree): -347.828104
Heat capacity at 298.15 K (cal/mol K): 29.502
Atomization energy at 0 K (kcal/mol): -1758.4929435511
Atomization energy at 298.15 K (kcal/mol): -1769.8100683661
Atomization enthalpy at 298.15 K (kcal/mol): -1779.886607888
Atomization free energy at 298.15 K (kcal/mol): -1637.8505732471