Molecule SMILES: CN=C1OCCN2CC12
Rotational constants A, B, C (GHz): 3.16192, 1.36756, 1.04034
Dipole moment mu (Debye): 2.1213
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0152
HOMO-LUMO gap (Hartree): 0.2473
Electronic spatial extent r2 (Bohr^2): 1178.7885
Zero-point vibrational energy (Hartree): 0.160375
Internal energy at 0 K (Hartree): -419.183622
Internal energy at 298.15 K (Hartree): -419.175203
Enthalpy at 298.15 K (Hartree): -419.174259
Free energy at 298.15 K (Hartree): -419.2174
Heat capacity at 298.15 K (cal/mol K): 31.185
Atomization energy at 0 K (kcal/mol): -1799.6700841311
Atomization energy at 298.15 K (kcal/mol): -1811.27335305
Atomization enthalpy at 298.15 K (kcal/mol): -1821.942261068
Atomization free energy at 298.15 K (kcal/mol): -1670.994971118