Molecule SMILES: CNC(=O)C#CC#C
Rotational constants A, B, C (GHz): 8.14576, 0.79859, 0.73065
Dipole moment mu (Debye): 3.6912
Isotropic polarizability alpha (Bohr^3): 81
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0564
HOMO-LUMO gap (Hartree): 0.1986
Electronic spatial extent r2 (Bohr^2): 1462.496
Zero-point vibrational energy (Hartree): 0.093273
Internal energy at 0 K (Hartree): -361.435061
Internal energy at 298.15 K (Hartree): -361.426175
Enthalpy at 298.15 K (Hartree): -361.425231
Free energy at 298.15 K (Hartree): -361.469333
Heat capacity at 298.15 K (cal/mol K): 30.049
Atomization energy at 0 K (kcal/mol): -1383.421401616
Atomization energy at 298.15 K (kcal/mol): -1389.400307368
Atomization enthalpy at 298.15 K (kcal/mol): -1396.511866865
Atomization free energy at 298.15 K (kcal/mol): -1297.918907803