Molecule SMILES: NC12C3CC1OC23C#N
Rotational constants A, B, C (GHz): 2.77173, 1.59504, 1.30194
Dipole moment mu (Debye): 5.8686
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): -0.0012
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 987.2355
Zero-point vibrational energy (Hartree): 0.113345
Internal energy at 0 K (Hartree): -416.742404
Internal energy at 298.15 K (Hartree): -416.735046
Enthalpy at 298.15 K (Hartree): -416.734101
Free energy at 298.15 K (Hartree): -416.774068
Heat capacity at 298.15 K (cal/mol K): 28.757
Atomization energy at 0 K (kcal/mol): -1523.4870579971
Atomization energy at 298.15 K (kcal/mol): -1532.2019029891
Atomization enthalpy at 298.15 K (kcal/mol): -1540.498199478
Atomization free energy at 298.15 K (kcal/mol): -1420.227314502