Molecule SMILES: C1OC2CC=CC2=C1
Rotational constants A, B, C (GHz): 4.50632, 2.08363, 1.5069
Dipole moment mu (Debye): 1.4075
Isotropic polarizability alpha (Bohr^3): 74.3
HOMO energy (Hartree): -0.2149
LUMO energy (Hartree): -0.02
HOMO-LUMO gap (Hartree): 0.1949
Electronic spatial extent r2 (Bohr^2): 821.3925
Zero-point vibrational energy (Hartree): 0.133005
Internal energy at 0 K (Hartree): -346.611321
Internal energy at 298.15 K (Hartree): -346.605183
Enthalpy at 298.15 K (Hartree): -346.604239
Free energy at 298.15 K (Hartree): -346.641437
Heat capacity at 298.15 K (cal/mol K): 24.429
Atomization energy at 0 K (kcal/mol): -1642.287689386
Atomization energy at 298.15 K (kcal/mol): -1652.657275611
Atomization enthalpy at 298.15 K (kcal/mol): -1661.547823123
Atomization free energy at 298.15 K (kcal/mol): -1534.42893243