Molecule SMILES: O=C1CNCC1C#C
Rotational constants A, B, C (GHz): 3.38767, 1.8019, 1.2516
Dipole moment mu (Debye): 2.3417
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0259
HOMO-LUMO gap (Hartree): 0.1994
Electronic spatial extent r2 (Bohr^2): 935.3085
Zero-point vibrational energy (Hartree): 0.118906
Internal energy at 0 K (Hartree): -362.64072
Internal energy at 298.15 K (Hartree): -362.633239
Enthalpy at 298.15 K (Hartree): -362.632295
Free energy at 298.15 K (Hartree): -362.672729
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1512.131655133
Atomization energy at 298.15 K (kcal/mol): -1520.769316518
Atomization enthalpy at 298.15 K (kcal/mol): -1529.066868025
Atomization free energy at 298.15 K (kcal/mol): -1411.8381466811