Molecule SMILES: CCNC(=O)C#C
Rotational constants A, B, C (GHz): 6.26275, 1.44102, 1.27609
Dipole moment mu (Debye): 3.6583
Isotropic polarizability alpha (Bohr^3): 62.42
HOMO energy (Hartree): -0.2566
LUMO energy (Hartree): -0.0238
HOMO-LUMO gap (Hartree): 0.2328
Electronic spatial extent r2 (Bohr^2): 937.9822
Zero-point vibrational energy (Hartree): 0.111771
Internal energy at 0 K (Hartree): -324.573795
Internal energy at 298.15 K (Hartree): -324.5657
Enthalpy at 298.15 K (Hartree): -324.564756
Free energy at 298.15 K (Hartree): -324.607477
Heat capacity at 298.15 K (cal/mol K): 27.757
Atomization energy at 0 K (kcal/mol): -1373.983666256
Atomization energy at 298.15 K (kcal/mol): -1381.346856862
Atomization enthalpy at 298.15 K (kcal/mol): -1389.052039873
Atomization free energy at 298.15 K (kcal/mol): -1283.867098766