Molecule SMILES: CCN1C(CO)C1C#C
Rotational constants A, B, C (GHz): 1.79881, 1.38639, 0.9903
Dipole moment mu (Debye): 1.1463
Isotropic polarizability alpha (Bohr^3): 82.48
HOMO energy (Hartree): -0.2267
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2558
Electronic spatial extent r2 (Bohr^2): 1305.9594
Zero-point vibrational energy (Hartree): 0.168243
Internal energy at 0 K (Hartree): -403.075334
Internal energy at 298.15 K (Hartree): -403.065097
Enthalpy at 298.15 K (Hartree): -403.064152
Free energy at 298.15 K (Hartree): -403.110804
Heat capacity at 298.15 K (cal/mol K): 37.285
Atomization energy at 0 K (kcal/mol): -1880.322560883
Atomization energy at 298.15 K (kcal/mol): -1891.674198693
Atomization enthalpy at 298.15 K (kcal/mol): -1902.935475207
Atomization free energy at 298.15 K (kcal/mol): -1746.331819131