Molecule SMILES: C(=O)C#N
Rotational constants A, B, C (GHz): 67.88408, 5.00823, 4.66413
Dipole moment mu (Debye): 2.3112
Isotropic polarizability alpha (Bohr^3): 26.25
HOMO energy (Hartree): -0.3166
LUMO energy (Hartree): -0.11
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 251.0007
Zero-point vibrational energy (Hartree): 0.02654
Internal energy at 0 K (Hartree): -206.721858
Internal energy at 298.15 K (Hartree): -206.717875
Enthalpy at 298.15 K (Hartree): -206.716931
Free energy at 298.15 K (Hartree): -206.747625
Heat capacity at 298.15 K (cal/mol K): 11.329
Atomization energy at 0 K (kcal/mol): -551.957543909
Atomization energy at 298.15 K (kcal/mol): -553.9021943
Atomization enthalpy at 298.15 K (kcal/mol): -556.272295793
Atomization free energy at 298.15 K (kcal/mol): -524.368483215