Molecule SMILES: O=C(C#N)C1(CN1)C#C
Rotational constants A, B, C (GHz): 2.16867, 1.70625, 1.04445
Dipole moment mu (Debye): 2.7001
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2756
LUMO energy (Hartree): -0.1028
HOMO-LUMO gap (Hartree): 0.1728
Electronic spatial extent r2 (Bohr^2): 1079.427
Zero-point vibrational energy (Hartree): 0.087171
Internal energy at 0 K (Hartree): -415.557029
Internal energy at 298.15 K (Hartree): -415.54851
Enthalpy at 298.15 K (Hartree): -415.547566
Free energy at 298.15 K (Hartree): -415.590661
Heat capacity at 298.15 K (cal/mol K): 30.341
Atomization energy at 0 K (kcal/mol): -1407.505197036
Atomization energy at 298.15 K (kcal/mol): -1413.7143985911
Atomization enthalpy at 298.15 K (kcal/mol): -1420.825330579
Atomization free energy at 298.15 K (kcal/mol): -1318.851353025