Molecule SMILES: C1C2C3C4OC3C2C1=C4
Rotational constants A, B, C (GHz): 3.48253, 2.11911, 1.79053
Dipole moment mu (Debye): 2.5712
Isotropic polarizability alpha (Bohr^3): 76.55
HOMO energy (Hartree): -0.206
LUMO energy (Hartree): -0.0343
HOMO-LUMO gap (Hartree): 0.1717
Electronic spatial extent r2 (Bohr^2): 803.8655
Zero-point vibrational energy (Hartree): 0.138323
Internal energy at 0 K (Hartree): -384.564706
Internal energy at 298.15 K (Hartree): -384.559111
Enthalpy at 298.15 K (Hartree): -384.558167
Free energy at 298.15 K (Hartree): -384.594174
Heat capacity at 298.15 K (cal/mol K): 25.111
Atomization energy at 0 K (kcal/mol): -1709.1883064031
Atomization energy at 298.15 K (kcal/mol): -1720.787810268
Atomization enthalpy at 298.15 K (kcal/mol): -1730.270726276
Atomization free energy at 298.15 K (kcal/mol): -1591.7958052101