Molecule SMILES: NC1C2OCC12C#N
Rotational constants A, B, C (GHz): 3.67443, 1.74449, 1.43322
Dipole moment mu (Debye): 3.8999
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2428
LUMO energy (Hartree): 0.009
HOMO-LUMO gap (Hartree): 0.2518
Electronic spatial extent r2 (Bohr^2): 865.408
Zero-point vibrational energy (Hartree): 0.107867
Internal energy at 0 K (Hartree): -378.676335
Internal energy at 298.15 K (Hartree): -378.669031
Enthalpy at 298.15 K (Hartree): -378.668087
Free energy at 298.15 K (Hartree): -378.707942
Heat capacity at 298.15 K (cal/mol K): 26.669
Atomization energy at 0 K (kcal/mol): -1385.876216824
Atomization energy at 298.15 K (kcal/mol): -1393.735767049
Atomization enthalpy at 298.15 K (kcal/mol): -1401.440322551
Atomization free energy at 298.15 K (kcal/mol): -1291.707823721