Molecule SMILES: CCC#CCNC(=O)C
Rotational constants A, B, C (GHz): 4.00945, 0.53234, 0.52565
Dipole moment mu (Debye): 3.6832
Isotropic polarizability alpha (Bohr^3): 87.06
HOMO energy (Hartree): -0.239
LUMO energy (Hartree): 0.0309
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 2214.7324
Zero-point vibrational energy (Hartree): 0.168308
Internal energy at 0 K (Hartree): -403.164121
Internal energy at 298.15 K (Hartree): -403.152751
Enthalpy at 298.15 K (Hartree): -403.151806
Free energy at 298.15 K (Hartree): -403.205728
Heat capacity at 298.15 K (cal/mol K): 37.812
Atomization energy at 0 K (kcal/mol): -1936.0372024661
Atomization energy at 298.15 K (kcal/mol): -1946.6778725791
Atomization enthalpy at 298.15 K (kcal/mol): -1957.939149093
Atomization free energy at 298.15 K (kcal/mol): -1805.8974834471