Molecule SMILES: C1C2C3C4OC4C=C1C23
Rotational constants A, B, C (GHz): 3.34585, 1.86326, 1.53512
Dipole moment mu (Debye): 1.9016
Isotropic polarizability alpha (Bohr^3): 77.48
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 884.8167
Zero-point vibrational energy (Hartree): 0.138111
Internal energy at 0 K (Hartree): -384.58722
Internal energy at 298.15 K (Hartree): -384.58103
Enthalpy at 298.15 K (Hartree): -384.580086
Free energy at 298.15 K (Hartree): -384.617411
Heat capacity at 298.15 K (cal/mol K): 26.404
Atomization energy at 0 K (kcal/mol): -1723.3160440291
Atomization energy at 298.15 K (kcal/mol): -1734.5421800391
Atomization enthalpy at 298.15 K (kcal/mol): -1744.025096047
Atomization free energy at 298.15 K (kcal/mol): -1606.377231843