Molecule SMILES: CCC#CC1NC1C=O
Rotational constants A, B, C (GHz): 2.9433, 0.73011, 0.64106
Dipole moment mu (Debye): 3.0786
Isotropic polarizability alpha (Bohr^3): 84.18
HOMO energy (Hartree): -0.2419
LUMO energy (Hartree): -0.028
HOMO-LUMO gap (Hartree): 0.2139
Electronic spatial extent r2 (Bohr^2): 1784.1386
Zero-point vibrational energy (Hartree): 0.145483
Internal energy at 0 K (Hartree): -401.90496
Internal energy at 298.15 K (Hartree): -401.895061
Enthalpy at 298.15 K (Hartree): -401.894117
Free energy at 298.15 K (Hartree): -401.942782
Heat capacity at 298.15 K (cal/mol K): 34.181
Atomization energy at 0 K (kcal/mol): -1773.7539624311
Atomization energy at 298.15 K (kcal/mol): -1783.5405927951
Atomization enthalpy at 298.15 K (kcal/mol): -1793.616504808
Atomization free energy at 298.15 K (kcal/mol): -1654.6100836191