Molecule SMILES: CC1=C(C=CO1)C1CO1
Rotational constants A, B, C (GHz): 3.06636, 1.26814, 0.95961
Dipole moment mu (Debye): 1.7068
Isotropic polarizability alpha (Bohr^3): 76.37
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2307
Electronic spatial extent r2 (Bohr^2): 1211.8651
Zero-point vibrational energy (Hartree): 0.135673
Internal energy at 0 K (Hartree): -421.836545
Internal energy at 298.15 K (Hartree): -421.828297
Enthalpy at 298.15 K (Hartree): -421.827353
Free energy at 298.15 K (Hartree): -421.870111
Heat capacity at 298.15 K (cal/mol K): 30.152
Atomization energy at 0 K (kcal/mol): -1743.0938726911
Atomization energy at 298.15 K (kcal/mol): -1753.0279676701
Atomization enthalpy at 298.15 K (kcal/mol): -1762.5108836781
Atomization free energy at 298.15 K (kcal/mol): -1628.0168797081