Molecule SMILES: CC1=CC2OC2C1
Rotational constants A, B, C (GHz): 6.13454, 2.27251, 1.89446
Dipole moment mu (Debye): 2.0403
Isotropic polarizability alpha (Bohr^3): 62.01
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): 0.0075
HOMO-LUMO gap (Hartree): 0.2422
Electronic spatial extent r2 (Bohr^2): 698.6621
Zero-point vibrational energy (Hartree): 0.125485
Internal energy at 0 K (Hartree): -308.512758
Internal energy at 298.15 K (Hartree): -308.506586
Enthalpy at 298.15 K (Hartree): -308.505642
Free energy at 298.15 K (Hartree): -308.542478
Heat capacity at 298.15 K (cal/mol K): 23.735
Atomization energy at 0 K (kcal/mol): -1484.2865707671
Atomization energy at 298.15 K (kcal/mol): -1493.7456414331
Atomization enthalpy at 298.15 K (kcal/mol): -1502.043820449
Atomization free energy at 298.15 K (kcal/mol): -1385.3064386521