Molecule SMILES: O=CC1(CN1)C#N
Rotational constants A, B, C (GHz): 4.74103, 2.26325, 1.72133
Dipole moment mu (Debye): 2.8639
Isotropic polarizability alpha (Bohr^3): 52.68
HOMO energy (Hartree): -0.294
LUMO energy (Hartree): -0.0677
HOMO-LUMO gap (Hartree): 0.2263
Electronic spatial extent r2 (Bohr^2): 685.5414
Zero-point vibrational energy (Hartree): 0.078181
Internal energy at 0 K (Hartree): -339.424322
Internal energy at 298.15 K (Hartree): -339.417869
Enthalpy at 298.15 K (Hartree): -339.416924
Free energy at 298.15 K (Hartree): -339.454749
Heat capacity at 298.15 K (cal/mol K): 22.397
Atomization energy at 0 K (kcal/mol): -1131.9264620691
Atomization energy at 298.15 K (kcal/mol): -1137.653736712
Atomization enthalpy at 298.15 K (kcal/mol): -1143.579304199
Atomization free energy at 298.15 K (kcal/mol): -1059.5156885231