Molecule SMILES: C1CC12COCC=C2
Rotational constants A, B, C (GHz): 4.09951, 1.78795, 1.44058
Dipole moment mu (Debye): 1.1812
Isotropic polarizability alpha (Bohr^3): 74.9
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 907.3923
Zero-point vibrational energy (Hartree): 0.155489
Internal energy at 0 K (Hartree): -347.794825
Internal energy at 298.15 K (Hartree): -347.787866
Enthalpy at 298.15 K (Hartree): -347.786922
Free energy at 298.15 K (Hartree): -347.825748
Heat capacity at 298.15 K (cal/mol K): 27.669
Atomization energy at 0 K (kcal/mol): -1757.095481008
Atomization energy at 298.15 K (kcal/mol): -1768.7269878321
Atomization enthalpy at 298.15 K (kcal/mol): -1778.803527354
Atomization free energy at 298.15 K (kcal/mol): -1636.372162043