Molecule SMILES: O=C(C#N)C1OC1C#N
Rotational constants A, B, C (GHz): 3.04408, 1.12719, 1.00562
Dipole moment mu (Debye): 4.2408
Isotropic polarizability alpha (Bohr^3): 62.4
HOMO energy (Hartree): -0.3213
LUMO energy (Hartree): -0.1225
HOMO-LUMO gap (Hartree): 0.1987
Electronic spatial extent r2 (Bohr^2): 1136.9603
Zero-point vibrational energy (Hartree): 0.063775
Internal energy at 0 K (Hartree): -451.52923
Internal energy at 298.15 K (Hartree): -451.521063
Enthalpy at 298.15 K (Hartree): -451.520119
Free energy at 298.15 K (Hartree): -451.563265
Heat capacity at 298.15 K (cal/mol K): 27.391
Atomization energy at 0 K (kcal/mol): -1253.727841496
Atomization energy at 298.15 K (kcal/mol): -1258.380193222
Atomization enthalpy at 298.15 K (kcal/mol): -1264.3051332
Atomization free energy at 298.15 K (kcal/mol): -1178.441821712