Molecule SMILES: NC(C#C)C1=CN=CO1
Rotational constants A, B, C (GHz): 3.31057, 1.14311, 1.05261
Dipole moment mu (Debye): 2.3266
Isotropic polarizability alpha (Bohr^3): 72.77
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.239
Electronic spatial extent r2 (Bohr^2): 1165.69
Zero-point vibrational energy (Hartree): 0.113242
Internal energy at 0 K (Hartree): -416.787091
Internal energy at 298.15 K (Hartree): -416.77883
Enthalpy at 298.15 K (Hartree): -416.777885
Free energy at 298.15 K (Hartree): -416.820601
Heat capacity at 298.15 K (cal/mol K): 30.057
Atomization energy at 0 K (kcal/mol): -1551.52855268
Atomization energy at 298.15 K (kcal/mol): -1559.6767570451
Atomization enthalpy at 298.15 K (kcal/mol): -1567.973053534
Atomization free energy at 298.15 K (kcal/mol): -1449.4271907991