Molecule SMILES: CN=C1NCC2(C)OC12
Rotational constants A, B, C (GHz): 4.16968, 1.10163, 0.97655
Dipole moment mu (Debye): 3.4306
Isotropic polarizability alpha (Bohr^3): 79.64
HOMO energy (Hartree): -0.2222
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2436
Electronic spatial extent r2 (Bohr^2): 1271.6495
Zero-point vibrational energy (Hartree): 0.158777
Internal energy at 0 K (Hartree): -419.206232
Internal energy at 298.15 K (Hartree): -419.197231
Enthalpy at 298.15 K (Hartree): -419.196287
Free energy at 298.15 K (Hartree): -419.239694
Heat capacity at 298.15 K (cal/mol K): 33.479
Atomization energy at 0 K (kcal/mol): -1813.858062621
Atomization energy at 298.15 K (kcal/mol): -1825.096121302
Atomization enthalpy at 298.15 K (kcal/mol): -1835.76502932
Atomization free energy at 298.15 K (kcal/mol): -1684.984656764