Molecule SMILES: COC1C2C=CC1C2O
Rotational constants A, B, C (GHz): 2.60806, 1.46543, 1.18478
Dipole moment mu (Debye): 1.9739
Isotropic polarizability alpha (Bohr^3): 76.31
HOMO energy (Hartree): -0.2237
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1114.2842
Zero-point vibrational energy (Hartree): 0.158959
Internal energy at 0 K (Hartree): -422.973507
Internal energy at 298.15 K (Hartree): -422.96517
Enthalpy at 298.15 K (Hartree): -422.964226
Free energy at 298.15 K (Hartree): -423.006392
Heat capacity at 298.15 K (cal/mol K): 32.198
Atomization energy at 0 K (kcal/mol): -1828.6961404351
Atomization energy at 298.15 K (kcal/mol): -1840.351492601
Atomization enthalpy at 298.15 K (kcal/mol): -1851.020400619
Atomization free energy at 298.15 K (kcal/mol): -1699.8208520511