Molecule SMILES: CC#CC1=CCNC1=O
Rotational constants A, B, C (GHz): 3.74386, 0.94308, 0.76047
Dipole moment mu (Debye): 3.5539
Isotropic polarizability alpha (Bohr^3): 86.18
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0377
HOMO-LUMO gap (Hartree): 0.1953
Electronic spatial extent r2 (Bohr^2): 1470.9803
Zero-point vibrational energy (Hartree): 0.123933
Internal energy at 0 K (Hartree): -400.781089
Internal energy at 298.15 K (Hartree): -400.77199
Enthalpy at 298.15 K (Hartree): -400.771046
Free energy at 298.15 K (Hartree): -400.817141
Heat capacity at 298.15 K (cal/mol K): 31.505
Atomization energy at 0 K (kcal/mol): -1696.3664150061
Atomization energy at 298.15 K (kcal/mol): -1704.8779470821
Atomization enthalpy at 298.15 K (kcal/mol): -1713.767867085
Atomization free energy at 298.15 K (kcal/mol): -1589.4828070361