Molecule SMILES: OC1(CNC(=O)C1)C#N
Rotational constants A, B, C (GHz): 3.49454, 1.11205, 1.07849
Dipole moment mu (Debye): 3.5371
Isotropic polarizability alpha (Bohr^3): 66.26
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0021
HOMO-LUMO gap (Hartree): 0.2624
Electronic spatial extent r2 (Bohr^2): 1131.1211
Zero-point vibrational energy (Hartree): 0.112846
Internal energy at 0 K (Hartree): -453.995433
Internal energy at 298.15 K (Hartree): -453.987139
Enthalpy at 298.15 K (Hartree): -453.986195
Free energy at 298.15 K (Hartree): -454.028491
Heat capacity at 298.15 K (cal/mol K): 30.651
Atomization energy at 0 K (kcal/mol): -1545.589179995
Atomization energy at 298.15 K (kcal/mol): -1553.7160490541
Atomization enthalpy at 298.15 K (kcal/mol): -1562.012973052
Atomization free energy at 298.15 K (kcal/mol): -1442.948160374