Molecule SMILES: CCC1NC1(CO)C#C
Rotational constants A, B, C (GHz): 2.31841, 1.17484, 0.89196
Dipole moment mu (Debye): 2.3608
Isotropic polarizability alpha (Bohr^3): 83.32
HOMO energy (Hartree): -0.2469
LUMO energy (Hartree): 0.0254
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1372.3428
Zero-point vibrational energy (Hartree): 0.16916
Internal energy at 0 K (Hartree): -403.091204
Internal energy at 298.15 K (Hartree): -403.081221
Enthalpy at 298.15 K (Hartree): -403.080277
Free energy at 298.15 K (Hartree): -403.126033
Heat capacity at 298.15 K (cal/mol K): 37.098
Atomization energy at 0 K (kcal/mol): -1890.281128713
Atomization energy at 298.15 K (kcal/mol): -1901.7921538091
Atomization enthalpy at 298.15 K (kcal/mol): -1913.054057832
Atomization free energy at 298.15 K (kcal/mol): -1755.888153692