Molecule SMILES: CNC(C=O)(C#C)C#C
Rotational constants A, B, C (GHz): 1.75721, 1.45501, 1.2759
Dipole moment mu (Debye): 2.3363
Isotropic polarizability alpha (Bohr^3): 77.94
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2094
Electronic spatial extent r2 (Bohr^2): 1143.0772
Zero-point vibrational energy (Hartree): 0.119305
Internal energy at 0 K (Hartree): -400.657234
Internal energy at 298.15 K (Hartree): -400.646996
Enthalpy at 298.15 K (Hartree): -400.646052
Free energy at 298.15 K (Hartree): -400.692692
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -1618.646287811
Atomization energy at 298.15 K (kcal/mol): -1626.443087136
Atomization enthalpy at 298.15 K (kcal/mol): -1635.333007139
Atomization free energy at 298.15 K (kcal/mol): -1511.389939495