Molecule SMILES: CC1(CO)CCN=CO1
Rotational constants A, B, C (GHz): 3.06511, 1.26529, 1.13052
Dipole moment mu (Debye): 1.1452
Isotropic polarizability alpha (Bohr^3): 75.04
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1155.8499
Zero-point vibrational energy (Hartree): 0.171608
Internal energy at 0 K (Hartree): -440.303341
Internal energy at 298.15 K (Hartree): -440.294524
Enthalpy at 298.15 K (Hartree): -440.29358
Free energy at 298.15 K (Hartree): -440.336544
Heat capacity at 298.15 K (cal/mol K): 33.825
Atomization energy at 0 K (kcal/mol): -1886.7231526831
Atomization energy at 298.15 K (kcal/mol): -1898.9652257641
Atomization enthalpy at 298.15 K (kcal/mol): -1910.227129787
Atomization free energy at 298.15 K (kcal/mol): -1751.053824356