Molecule SMILES: N=CN1C(CC1=O)C#C
Rotational constants A, B, C (GHz): 2.38691, 1.40907, 0.96599
Dipole moment mu (Debye): 4.9818
Isotropic polarizability alpha (Bohr^3): 76.29
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): -0.0246
HOMO-LUMO gap (Hartree): 0.2302
Electronic spatial extent r2 (Bohr^2): 1182.8383
Zero-point vibrational energy (Hartree): 0.111296
Internal energy at 0 K (Hartree): -416.78861
Internal energy at 298.15 K (Hartree): -416.779972
Enthalpy at 298.15 K (Hartree): -416.779028
Free energy at 298.15 K (Hartree): -416.822522
Heat capacity at 298.15 K (cal/mol K): 30.865
Atomization energy at 0 K (kcal/mol): -1552.481738851
Atomization energy at 298.15 K (kcal/mol): -1560.393372323
Atomization enthalpy at 298.15 K (kcal/mol): -1568.690296321
Atomization free energy at 298.15 K (kcal/mol): -1450.632635588