Molecule SMILES: CCC1=C(COC1)C
Rotational constants A, B, C (GHz): 2.79121, 1.69879, 1.15268
Dipole moment mu (Debye): 1.9544
Isotropic polarizability alpha (Bohr^3): 78.79
HOMO energy (Hartree): -0.2192
LUMO energy (Hartree): 0.0273
HOMO-LUMO gap (Hartree): 0.2465
Electronic spatial extent r2 (Bohr^2): 1099.4387
Zero-point vibrational energy (Hartree): 0.176343
Internal energy at 0 K (Hartree): -349.021623
Internal energy at 298.15 K (Hartree): -349.012626
Enthalpy at 298.15 K (Hartree): -349.011682
Free energy at 298.15 K (Hartree): -349.055662
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -1899.070647276
Atomization energy at 298.15 K (kcal/mol): -1911.2003962461
Atomization enthalpy at 298.15 K (kcal/mol): -1922.462927778
Atomization free energy at 298.15 K (kcal/mol): -1766.931684583