Molecule SMILES: CC12OC(C=C1)C2CO
Rotational constants A, B, C (GHz): 2.61362, 1.38467, 1.19902
Dipole moment mu (Debye): 1.602
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2308
Electronic spatial extent r2 (Bohr^2): 1121.5736
Zero-point vibrational energy (Hartree): 0.158224
Internal energy at 0 K (Hartree): -422.973092
Internal energy at 298.15 K (Hartree): -422.964548
Enthalpy at 298.15 K (Hartree): -422.963603
Free energy at 298.15 K (Hartree): -423.006215
Heat capacity at 298.15 K (cal/mol K): 33.038
Atomization energy at 0 K (kcal/mol): -1828.4357242001
Atomization energy at 298.15 K (kcal/mol): -1839.9611820031
Atomization enthalpy at 298.15 K (kcal/mol): -1850.629462512
Atomization free energy at 298.15 K (kcal/mol): -1699.7097829581