Molecule SMILES: CN1C2CC1C(=N)OC2
Rotational constants A, B, C (GHz): 2.75672, 1.60592, 1.30405
Dipole moment mu (Debye): 3.5857
Isotropic polarizability alpha (Bohr^3): 77.27
HOMO energy (Hartree): -0.2212
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.25
Electronic spatial extent r2 (Bohr^2): 1042.8626
Zero-point vibrational energy (Hartree): 0.161379
Internal energy at 0 K (Hartree): -419.186987
Internal energy at 298.15 K (Hartree): -419.179266
Enthalpy at 298.15 K (Hartree): -419.178322
Free energy at 298.15 K (Hartree): -419.218944
Heat capacity at 298.15 K (cal/mol K): 30.411
Atomization energy at 0 K (kcal/mol): -1801.781651916
Atomization energy at 298.15 K (kcal/mol): -1813.822922117
Atomization enthalpy at 298.15 K (kcal/mol): -1824.491830135
Atomization free energy at 298.15 K (kcal/mol): -1671.9638450141