Molecule SMILES: O=C(C#N)C1CN=CO1
Rotational constants A, B, C (GHz): 3.7221, 1.18451, 1.0109
Dipole moment mu (Debye): 2.5103
Isotropic polarizability alpha (Bohr^3): 63.93
HOMO energy (Hartree): -0.2782
LUMO energy (Hartree): -0.1004
HOMO-LUMO gap (Hartree): 0.1779
Electronic spatial extent r2 (Bohr^2): 1109.9156
Zero-point vibrational energy (Hartree): 0.089285
Internal energy at 0 K (Hartree): -452.764714
Internal energy at 298.15 K (Hartree): -452.756873
Enthalpy at 298.15 K (Hartree): -452.755929
Free energy at 298.15 K (Hartree): -452.798464
Heat capacity at 298.15 K (cal/mol K): 26.817
Atomization energy at 0 K (kcal/mol): -1401.1535509381
Atomization energy at 298.15 K (kcal/mol): -1407.787576086
Atomization enthalpy at 298.15 K (kcal/mol): -1414.898508074
Atomization free energy at 298.15 K (kcal/mol): -1312.317729317