Molecule SMILES: CN1CC2(C1)OC2C#N
Rotational constants A, B, C (GHz): 3.84512, 0.99221, 0.87657
Dipole moment mu (Debye): 3.8781
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): -0.0078
HOMO-LUMO gap (Hartree): 0.2237
Electronic spatial extent r2 (Bohr^2): 1325.7912
Zero-point vibrational energy (Hartree): 0.134544
Internal energy at 0 K (Hartree): -417.962863
Internal energy at 298.15 K (Hartree): -417.954256
Enthalpy at 298.15 K (Hartree): -417.953311
Free energy at 298.15 K (Hartree): -417.996583
Heat capacity at 298.15 K (cal/mol K): 31.286
Atomization energy at 0 K (kcal/mol): -1661.4844447141
Atomization energy at 298.15 K (kcal/mol): -1671.192636453
Atomization enthalpy at 298.15 K (kcal/mol): -1680.674924952
Atomization free energy at 298.15 K (kcal/mol): -1546.143897951