Molecule SMILES: CCC1NC1C(O)C#C
Rotational constants A, B, C (GHz): 3.54239, 0.85628, 0.75457
Dipole moment mu (Debye): 2.2477
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0295
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1557.0073
Zero-point vibrational energy (Hartree): 0.168362
Internal energy at 0 K (Hartree): -403.081891
Internal energy at 298.15 K (Hartree): -403.07147
Enthalpy at 298.15 K (Hartree): -403.070526
Free energy at 298.15 K (Hartree): -403.118279
Heat capacity at 298.15 K (cal/mol K): 37.515
Atomization energy at 0 K (kcal/mol): -1884.437137396
Atomization energy at 298.15 K (kcal/mol): -1895.67331355
Atomization enthalpy at 298.15 K (kcal/mol): -1906.935217573
Atomization free energy at 298.15 K (kcal/mol): -1751.022448906