Molecule SMILES: CC#CC1NCCC1=O
Rotational constants A, B, C (GHz): 2.58011, 1.07592, 0.90495
Dipole moment mu (Debye): 1.9506
Isotropic polarizability alpha (Bohr^3): 80.93
HOMO energy (Hartree): -0.2206
LUMO energy (Hartree): -0.0219
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1372.98
Zero-point vibrational energy (Hartree): 0.147189
Internal energy at 0 K (Hartree): -401.939241
Internal energy at 298.15 K (Hartree): -401.929873
Enthalpy at 298.15 K (Hartree): -401.928929
Free energy at 298.15 K (Hartree): -401.97586
Heat capacity at 298.15 K (cal/mol K): 32.859
Atomization energy at 0 K (kcal/mol): -1795.26559846
Atomization energy at 298.15 K (kcal/mol): -1805.385436103
Atomization enthalpy at 298.15 K (kcal/mol): -1815.461348116
Atomization free energy at 298.15 K (kcal/mol): -1675.366826321