Molecule SMILES: CC#CC1CCNC1=O
Rotational constants A, B, C (GHz): 2.63672, 1.0651, 0.89164
Dipole moment mu (Debye): 3.75
Isotropic polarizability alpha (Bohr^3): 81.08
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): 0.0263
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1380.712
Zero-point vibrational energy (Hartree): 0.148245
Internal energy at 0 K (Hartree): -401.974211
Internal energy at 298.15 K (Hartree): -401.96491
Enthalpy at 298.15 K (Hartree): -401.963966
Free energy at 298.15 K (Hartree): -402.010092
Heat capacity at 298.15 K (cal/mol K): 32.671
Atomization energy at 0 K (kcal/mol): -1817.2095881901
Atomization energy at 298.15 K (kcal/mol): -1827.371468936
Atomization enthalpy at 298.15 K (kcal/mol): -1837.447380949
Atomization free energy at 298.15 K (kcal/mol): -1696.8477144091