Molecule SMILES: C1C2CC1C21OCC=C1
Rotational constants A, B, C (GHz): 3.8869, 1.47951, 1.23677
Dipole moment mu (Debye): 1.3357
Isotropic polarizability alpha (Bohr^3): 82.71
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0133
HOMO-LUMO gap (Hartree): 0.236
Electronic spatial extent r2 (Bohr^2): 1043.4606
Zero-point vibrational energy (Hartree): 0.161176
Internal energy at 0 K (Hartree): -385.841351
Internal energy at 298.15 K (Hartree): -385.834382
Enthalpy at 298.15 K (Hartree): -385.833438
Free energy at 298.15 K (Hartree): -385.872708
Heat capacity at 298.15 K (cal/mol K): 28.657
Atomization energy at 0 K (kcal/mol): -1882.442913794
Atomization energy at 298.15 K (kcal/mol): -1894.9573257811
Atomization enthalpy at 298.15 K (kcal/mol): -1905.626233799
Atomization free energy at 298.15 K (kcal/mol): -1752.86481533