Molecule SMILES: COCCN=C1CCO1
Rotational constants A, B, C (GHz): 6.82135, 0.56775, 0.54413
Dipole moment mu (Debye): 2.4414
Isotropic polarizability alpha (Bohr^3): 81.04
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0268
HOMO-LUMO gap (Hartree): 0.273
Electronic spatial extent r2 (Bohr^2): 2054.6311
Zero-point vibrational energy (Hartree): 0.169628
Internal energy at 0 K (Hartree): -440.264672
Internal energy at 298.15 K (Hartree): -440.254764
Enthalpy at 298.15 K (Hartree): -440.25382
Free energy at 298.15 K (Hartree): -440.301582
Heat capacity at 298.15 K (cal/mol K): 33.885
Atomization energy at 0 K (kcal/mol): -1862.4580071621
Atomization energy at 298.15 K (kcal/mol): -1874.0154679241
Atomization enthalpy at 298.15 K (kcal/mol): -1885.277371947
Atomization free energy at 298.15 K (kcal/mol): -1729.114854698