Molecule SMILES: CC1=CC2OC1(C)C=C2
Rotational constants A, B, C (GHz): 2.45178, 1.90212, 1.47314
Dipole moment mu (Debye): 1.7464
Isotropic polarizability alpha (Bohr^3): 78.9
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): -0.01
HOMO-LUMO gap (Hartree): 0.1999
Electronic spatial extent r2 (Bohr^2): 986.7619
Zero-point vibrational energy (Hartree): 0.15869
Internal energy at 0 K (Hartree): -385.876196
Internal energy at 298.15 K (Hartree): -385.868223
Enthalpy at 298.15 K (Hartree): -385.867279
Free energy at 298.15 K (Hartree): -385.908004
Heat capacity at 298.15 K (cal/mol K): 32.229
Atomization energy at 0 K (kcal/mol): -1904.308464899
Atomization energy at 298.15 K (kcal/mol): -1916.1928578501
Atomization enthalpy at 298.15 K (kcal/mol): -1926.861765868
Atomization free energy at 298.15 K (kcal/mol): -1775.0133729941