Molecule SMILES: C#CCN1CCNC1=O
Rotational constants A, B, C (GHz): 2.77809, 1.2772, 1.02206
Dipole moment mu (Debye): 3.7958
Isotropic polarizability alpha (Bohr^3): 74.4
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): 0.0372
HOMO-LUMO gap (Hartree): 0.2785
Electronic spatial extent r2 (Bohr^2): 1185.1586
Zero-point vibrational energy (Hartree): 0.137232
Internal energy at 0 K (Hartree): -418.018875
Internal energy at 298.15 K (Hartree): -418.010342
Enthalpy at 298.15 K (Hartree): -418.009398
Free energy at 298.15 K (Hartree): -418.052612
Heat capacity at 298.15 K (cal/mol K): 31.335
Atomization energy at 0 K (kcal/mol): -1696.632478822
Atomization energy at 298.15 K (kcal/mol): -1706.387106227
Atomization enthalpy at 298.15 K (kcal/mol): -1715.870022235
Atomization free energy at 298.15 K (kcal/mol): -1581.302599712