Molecule SMILES: N=C1OCC2CC12C#N
Rotational constants A, B, C (GHz): 2.65333, 1.66294, 1.19916
Dipole moment mu (Debye): 5.727
Isotropic polarizability alpha (Bohr^3): 71.54
HOMO energy (Hartree): -0.2758
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2741
Electronic spatial extent r2 (Bohr^2): 1011.1136
Zero-point vibrational energy (Hartree): 0.114488
Internal energy at 0 K (Hartree): -416.826183
Internal energy at 298.15 K (Hartree): -416.81881
Enthalpy at 298.15 K (Hartree): -416.817866
Free energy at 298.15 K (Hartree): -416.858127
Heat capacity at 298.15 K (cal/mol K): 27.917
Atomization energy at 0 K (kcal/mol): -1576.0591345081
Atomization energy at 298.15 K (kcal/mol): -1584.764566865
Atomization enthalpy at 298.15 K (kcal/mol): -1593.061490863
Atomization free energy at 298.15 K (kcal/mol): -1472.975093533