Molecule SMILES: CN1CC(=N)OC2CC12
Rotational constants A, B, C (GHz): 2.4494, 1.69521, 1.09052
Dipole moment mu (Debye): 3.2105
Isotropic polarizability alpha (Bohr^3): 78.19
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0303
HOMO-LUMO gap (Hartree): 0.2494
Electronic spatial extent r2 (Bohr^2): 1123.106
Zero-point vibrational energy (Hartree): 0.160255
Internal energy at 0 K (Hartree): -419.188579
Internal energy at 298.15 K (Hartree): -419.180458
Enthalpy at 298.15 K (Hartree): -419.179514
Free energy at 298.15 K (Hartree): -419.221225
Heat capacity at 298.15 K (cal/mol K): 31.431
Atomization energy at 0 K (kcal/mol): -1802.780646244
Atomization energy at 298.15 K (kcal/mol): -1814.570912845
Atomization enthalpy at 298.15 K (kcal/mol): -1825.239820863
Atomization free energy at 298.15 K (kcal/mol): -1673.395193043