Molecule SMILES: CN=CNC(=O)C#C
Rotational constants A, B, C (GHz): 7.79501, 0.96287, 0.86157
Dipole moment mu (Debye): 4.6334
Isotropic polarizability alpha (Bohr^3): 73.34
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0476
HOMO-LUMO gap (Hartree): 0.1974
Electronic spatial extent r2 (Bohr^2): 1280.817
Zero-point vibrational energy (Hartree): 0.104809
Internal energy at 0 K (Hartree): -378.70468
Internal energy at 298.15 K (Hartree): -378.695956
Enthalpy at 298.15 K (Hartree): -378.695011
Free energy at 298.15 K (Hartree): -378.738443
Heat capacity at 298.15 K (cal/mol K): 29.893
Atomization energy at 0 K (kcal/mol): -1403.662959429
Atomization energy at 298.15 K (kcal/mol): -1410.631446874
Atomization enthalpy at 298.15 K (kcal/mol): -1418.335374867
Atomization free energy at 298.15 K (kcal/mol): -1310.84747573