Molecule SMILES: OC(C#N)C12CN1CC2
Rotational constants A, B, C (GHz): 2.95184, 1.32569, 1.05394
Dipole moment mu (Debye): 4.4866
Isotropic polarizability alpha (Bohr^3): 72.09
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2578
Electronic spatial extent r2 (Bohr^2): 1141.1184
Zero-point vibrational energy (Hartree): 0.136009
Internal energy at 0 K (Hartree): -417.961319
Internal energy at 298.15 K (Hartree): -417.952873
Enthalpy at 298.15 K (Hartree): -417.951929
Free energy at 298.15 K (Hartree): -417.994792
Heat capacity at 298.15 K (cal/mol K): 31.295
Atomization energy at 0 K (kcal/mol): -1660.515570818
Atomization energy at 298.15 K (kcal/mol): -1670.3247915061
Atomization enthalpy at 298.15 K (kcal/mol): -1679.807707514
Atomization free energy at 298.15 K (kcal/mol): -1545.020029332