Molecule SMILES: CC#CC1=CNC(=O)C1
Rotational constants A, B, C (GHz): 6.27577, 0.71928, 0.65053
Dipole moment mu (Debye): 3.2793
Isotropic polarizability alpha (Bohr^3): 88.53
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.1793
Electronic spatial extent r2 (Bohr^2): 1667.0383
Zero-point vibrational energy (Hartree): 0.123715
Internal energy at 0 K (Hartree): -400.782782
Internal energy at 298.15 K (Hartree): -400.773773
Enthalpy at 298.15 K (Hartree): -400.772829
Free energy at 298.15 K (Hartree): -400.818524
Heat capacity at 298.15 K (cal/mol K): 31.731
Atomization energy at 0 K (kcal/mol): -1697.428787743
Atomization energy at 298.15 K (kcal/mol): -1705.9967956291
Atomization enthalpy at 298.15 K (kcal/mol): -1714.886715632
Atomization free energy at 298.15 K (kcal/mol): -1590.3506519831