Molecule SMILES: OC(C#N)C12CN(C1)C2
Rotational constants A, B, C (GHz): 2.95078, 1.30214, 1.07861
Dipole moment mu (Debye): 2.2947
Isotropic polarizability alpha (Bohr^3): 72.38
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0015
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1126.989
Zero-point vibrational energy (Hartree): 0.136487
Internal energy at 0 K (Hartree): -417.926464
Internal energy at 298.15 K (Hartree): -417.918284
Enthalpy at 298.15 K (Hartree): -417.91734
Free energy at 298.15 K (Hartree): -417.959837
Heat capacity at 298.15 K (cal/mol K): 30.461
Atomization energy at 0 K (kcal/mol): -1638.6437446231
Atomization energy at 298.15 K (kcal/mol): -1648.6198827051
Atomization enthalpy at 298.15 K (kcal/mol): -1658.1027987131
Atomization free energy at 298.15 K (kcal/mol): -1523.085452237