Molecule SMILES: COC12C3CC1OC2C3
Rotational constants A, B, C (GHz): 2.76722, 1.54101, 1.51493
Dipole moment mu (Debye): 1.0367
Isotropic polarizability alpha (Bohr^3): 74.6
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3097
Electronic spatial extent r2 (Bohr^2): 1004.6756
Zero-point vibrational energy (Hartree): 0.159679
Internal energy at 0 K (Hartree): -422.964224
Internal energy at 298.15 K (Hartree): -422.956548
Enthalpy at 298.15 K (Hartree): -422.955604
Free energy at 298.15 K (Hartree): -422.996288
Heat capacity at 298.15 K (cal/mol K): 30.086
Atomization energy at 0 K (kcal/mol): -1822.8709743881
Atomization energy at 298.15 K (kcal/mol): -1834.9411100031
Atomization enthalpy at 298.15 K (kcal/mol): -1845.610018021
Atomization free energy at 298.15 K (kcal/mol): -1693.480501115