Molecule SMILES: CN1C(CC1=O)C#N
Rotational constants A, B, C (GHz): 3.63884, 1.6074, 1.25308
Dipole moment mu (Debye): 2.8522
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.27
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 940.0883
Zero-point vibrational energy (Hartree): 0.107062
Internal energy at 0 K (Hartree): -378.754852
Internal energy at 298.15 K (Hartree): -378.746997
Enthalpy at 298.15 K (Hartree): -378.746053
Free energy at 298.15 K (Hartree): -378.787607
Heat capacity at 298.15 K (cal/mol K): 27.049
Atomization energy at 0 K (kcal/mol): -1435.1463409771
Atomization energy at 298.15 K (kcal/mol): -1442.6601337431
Atomization enthalpy at 298.15 K (kcal/mol): -1450.364689245
Atomization free energy at 298.15 K (kcal/mol): -1341.698328206