Molecule SMILES: C1OCC2OC1CC=C2
Rotational constants A, B, C (GHz): 2.42882, 2.00602, 1.62639
Dipole moment mu (Debye): 0.4412
Isotropic polarizability alpha (Bohr^3): 75.21
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 925.3093
Zero-point vibrational energy (Hartree): 0.162835
Internal energy at 0 K (Hartree): -423.034056
Internal energy at 298.15 K (Hartree): -423.027195
Enthalpy at 298.15 K (Hartree): -423.026251
Free energy at 298.15 K (Hartree): -423.06499
Heat capacity at 298.15 K (cal/mol K): 28.362
Atomization energy at 0 K (kcal/mol): -1866.6911828761
Atomization energy at 298.15 K (kcal/mol): -1879.2727383261
Atomization enthalpy at 298.15 K (kcal/mol): -1889.941646344
Atomization free energy at 298.15 K (kcal/mol): -1736.591624433