Molecule SMILES: OC1COC2=C1OC=C2
Rotational constants A, B, C (GHz): 3.04984, 1.64901, 1.16732
Dipole moment mu (Debye): 1.0732
Isotropic polarizability alpha (Bohr^3): 67.42
HOMO energy (Hartree): -0.2094
LUMO energy (Hartree): 0.0024
HOMO-LUMO gap (Hartree): 0.2118
Electronic spatial extent r2 (Bohr^2): 1003.3006
Zero-point vibrational energy (Hartree): 0.11438
Internal energy at 0 K (Hartree): -457.765805
Internal energy at 298.15 K (Hartree): -457.758737
Enthalpy at 298.15 K (Hartree): -457.757793
Free energy at 298.15 K (Hartree): -457.797473
Heat capacity at 298.15 K (cal/mol K): 27.272
Atomization energy at 0 K (kcal/mol): -1562.3706531821
Atomization energy at 298.15 K (kcal/mol): -1571.267475784
Atomization enthalpy at 298.15 K (kcal/mol): -1579.564399782
Atomization free energy at 298.15 K (kcal/mol): -1459.217586217