Molecule SMILES: CC1=CCOC1C1CO1
Rotational constants A, B, C (GHz): 2.4637, 1.54151, 1.14494
Dipole moment mu (Debye): 1.6196
Isotropic polarizability alpha (Bohr^3): 77.37
HOMO energy (Hartree): -0.2301
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1130.7655
Zero-point vibrational energy (Hartree): 0.158675
Internal energy at 0 K (Hartree): -423.008318
Internal energy at 298.15 K (Hartree): -422.99971
Enthalpy at 298.15 K (Hartree): -422.998765
Free energy at 298.15 K (Hartree): -423.042085
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1850.540356234
Atomization energy at 298.15 K (kcal/mol): -1862.025653461
Atomization enthalpy at 298.15 K (kcal/mol): -1872.69393397
Atomization free energy at 298.15 K (kcal/mol): -1722.218530788