Molecule SMILES: C1COCC=C1CO
Rotational constants A, B, C (GHz): 4.39278, 1.36872, 1.08826
Dipole moment mu (Debye): 2.438
Isotropic polarizability alpha (Bohr^3): 70.52
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): 0.0304
HOMO-LUMO gap (Hartree): 0.2618
Electronic spatial extent r2 (Bohr^2): 1078.3369
Zero-point vibrational energy (Hartree): 0.154406
Internal energy at 0 K (Hartree): -384.938736
Internal energy at 298.15 K (Hartree): -384.93074
Enthalpy at 298.15 K (Hartree): -384.929796
Free energy at 298.15 K (Hartree): -384.971284
Heat capacity at 298.15 K (cal/mol K): 29.422
Atomization energy at 0 K (kcal/mol): -1710.7250759441
Atomization energy at 298.15 K (kcal/mol): -1721.705228426
Atomization enthalpy at 298.15 K (kcal/mol): -1731.781767948
Atomization free energy at 298.15 K (kcal/mol): -1590.765435432