Molecule SMILES: CC(N=CNC=O)C#C
Rotational constants A, B, C (GHz): 2.9349, 0.86157, 0.69575
Dipole moment mu (Debye): 2.0861
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0223
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 1584.127
Zero-point vibrational energy (Hartree): 0.133631
Internal energy at 0 K (Hartree): -418.003246
Internal energy at 298.15 K (Hartree): -417.993446
Enthalpy at 298.15 K (Hartree): -417.992502
Free energy at 298.15 K (Hartree): -418.038676
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1686.825140661
Atomization energy at 298.15 K (kcal/mol): -1695.784714163
Atomization enthalpy at 298.15 K (kcal/mol): -1705.267630171
Atomization free energy at 298.15 K (kcal/mol): -1572.557634288