Molecule SMILES: CC#CC1C=CNC1=O
Rotational constants A, B, C (GHz): 3.16556, 1.02297, 0.835
Dipole moment mu (Debye): 3.063
Isotropic polarizability alpha (Bohr^3): 79.56
HOMO energy (Hartree): -0.2204
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2154
Electronic spatial extent r2 (Bohr^2): 1383.7135
Zero-point vibrational energy (Hartree): 0.123587
Internal energy at 0 K (Hartree): -400.765771
Internal energy at 298.15 K (Hartree): -400.756758
Enthalpy at 298.15 K (Hartree): -400.755814
Free energy at 298.15 K (Hartree): -400.801227
Heat capacity at 298.15 K (cal/mol K): 31.687
Atomization energy at 0 K (kcal/mol): -1686.754232144
Atomization energy at 298.15 K (kcal/mol): -1695.3197299941
Atomization enthalpy at 298.15 K (kcal/mol): -1704.209649997
Atomization free energy at 298.15 K (kcal/mol): -1579.4966288101