Molecule SMILES: CCN=COC(=O)C#C
Rotational constants A, B, C (GHz): 5.97441, 0.69531, 0.66039
Dipole moment mu (Debye): 2.3506
Isotropic polarizability alpha (Bohr^3): 77.1
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): -0.0503
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1693.8371
Zero-point vibrational energy (Hartree): 0.120303
Internal energy at 0 K (Hartree): -437.866091
Internal energy at 298.15 K (Hartree): -437.856233
Enthalpy at 298.15 K (Hartree): -437.855289
Free energy at 298.15 K (Hartree): -437.902264
Heat capacity at 298.15 K (cal/mol K): 33.773
Atomization energy at 0 K (kcal/mol): -1613.030082261
Atomization energy at 298.15 K (kcal/mol): -1621.064707497
Atomization enthalpy at 298.15 K (kcal/mol): -1629.9546275001
Atomization free energy at 298.15 K (kcal/mol): -1505.966379208