Molecule SMILES: NC1(CC#N)CC2OC12
Rotational constants A, B, C (GHz): 3.91224, 1.08867, 1.0318
Dipole moment mu (Debye): 3.0652
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2537
LUMO energy (Hartree): 0.0224
HOMO-LUMO gap (Hartree): 0.2761
Electronic spatial extent r2 (Bohr^2): 1169.1179
Zero-point vibrational energy (Hartree): 0.135329
Internal energy at 0 K (Hartree): -417.96932
Internal energy at 298.15 K (Hartree): -417.960849
Enthalpy at 298.15 K (Hartree): -417.959904
Free energy at 298.15 K (Hartree): -418.002531
Heat capacity at 298.15 K (cal/mol K): 31.816
Atomization energy at 0 K (kcal/mol): -1665.536270327
Atomization energy at 298.15 K (kcal/mol): -1675.32980329
Atomization enthalpy at 298.15 K (kcal/mol): -1684.812091789
Atomization free energy at 298.15 K (kcal/mol): -1549.876321483