Molecule SMILES: CCC1NC1(C=O)C#C
Rotational constants A, B, C (GHz): 2.59678, 1.07703, 0.86475
Dipole moment mu (Debye): 3.2696
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2481
LUMO energy (Hartree): -0.0311
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1385.0086
Zero-point vibrational energy (Hartree): 0.144477
Internal energy at 0 K (Hartree): -401.89974
Internal energy at 298.15 K (Hartree): -401.889914
Enthalpy at 298.15 K (Hartree): -401.88897
Free energy at 298.15 K (Hartree): -401.934896
Heat capacity at 298.15 K (cal/mol K): 35.302
Atomization energy at 0 K (kcal/mol): -1770.478365451
Atomization energy at 298.15 K (kcal/mol): -1780.310803972
Atomization enthalpy at 298.15 K (kcal/mol): -1790.386715985
Atomization free energy at 298.15 K (kcal/mol): -1649.661547645