Molecule SMILES: NC1C2OCCC12C#N
Rotational constants A, B, C (GHz): 2.58569, 1.4754, 1.21143
Dipole moment mu (Debye): 3.9605
Isotropic polarizability alpha (Bohr^3): 73.5
HOMO energy (Hartree): -0.2453
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.2768
Electronic spatial extent r2 (Bohr^2): 1065.2845
Zero-point vibrational energy (Hartree): 0.137385
Internal energy at 0 K (Hartree): -417.999844
Internal energy at 298.15 K (Hartree): -417.991449
Enthalpy at 298.15 K (Hartree): -417.990504
Free energy at 298.15 K (Hartree): -418.033244
Heat capacity at 298.15 K (cal/mol K): 30.915
Atomization energy at 0 K (kcal/mol): -1684.690355043
Atomization energy at 298.15 K (kcal/mol): -1694.53157869
Atomization enthalpy at 298.15 K (kcal/mol): -1704.013867189
Atomization free energy at 298.15 K (kcal/mol): -1569.1490054