Molecule SMILES: C1OC2CC=CC12
Rotational constants A, B, C (GHz): 4.90407, 3.08011, 2.28952
Dipole moment mu (Debye): 1.5865
Isotropic polarizability alpha (Bohr^3): 61.33
HOMO energy (Hartree): -0.2424
LUMO energy (Hartree): 0.019
HOMO-LUMO gap (Hartree): 0.2614
Electronic spatial extent r2 (Bohr^2): 610.4357
Zero-point vibrational energy (Hartree): 0.127465
Internal energy at 0 K (Hartree): -308.509197
Internal energy at 298.15 K (Hartree): -308.503694
Enthalpy at 298.15 K (Hartree): -308.50275
Free energy at 298.15 K (Hartree): -308.538358
Heat capacity at 298.15 K (cal/mol K): 21.483
Atomization energy at 0 K (kcal/mol): -1482.052011218
Atomization energy at 298.15 K (kcal/mol): -1491.930885405
Atomization enthalpy at 298.15 K (kcal/mol): -1500.229064421
Atomization free energy at 298.15 K (kcal/mol): -1382.721101572