Molecule SMILES: OC1C(NC1C#N)C#C
Rotational constants A, B, C (GHz): 3.68785, 1.051, 0.90955
Dipole moment mu (Debye): 4.2386
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0068
HOMO-LUMO gap (Hartree): 0.2543
Electronic spatial extent r2 (Bohr^2): 1238.3804
Zero-point vibrational energy (Hartree): 0.111608
Internal energy at 0 K (Hartree): -416.74977
Internal energy at 298.15 K (Hartree): -416.741016
Enthalpy at 298.15 K (Hartree): -416.740072
Free energy at 298.15 K (Hartree): -416.783769
Heat capacity at 298.15 K (cal/mol K): 31.795
Atomization energy at 0 K (kcal/mol): -1528.1092892911
Atomization energy at 298.15 K (kcal/mol): -1535.9481317191
Atomization enthalpy at 298.15 K (kcal/mol): -1544.245055717
Atomization free energy at 298.15 K (kcal/mol): -1426.3147793111