Molecule SMILES: C#CCC1NC1C1CO1
Rotational constants A, B, C (GHz): 4.95434, 0.74691, 0.68874
Dipole moment mu (Debye): 2.2262
Isotropic polarizability alpha (Bohr^3): 79.08
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2989
Electronic spatial extent r2 (Bohr^2): 1602.1698
Zero-point vibrational energy (Hartree): 0.145885
Internal energy at 0 K (Hartree): -401.857092
Internal energy at 298.15 K (Hartree): -401.847969
Enthalpy at 298.15 K (Hartree): -401.847025
Free energy at 298.15 K (Hartree): -401.892127
Heat capacity at 298.15 K (cal/mol K): 33.177
Atomization energy at 0 K (kcal/mol): -1743.7163616191
Atomization energy at 298.15 K (kcal/mol): -1753.989938967
Atomization enthalpy at 298.15 K (kcal/mol): -1764.06585098
Atomization free energy at 298.15 K (kcal/mol): -1622.8236152241