Molecule SMILES: CN1CC(C1)OC=N
Rotational constants A, B, C (GHz): 7.76343, 0.91618, 0.88921
Dipole moment mu (Debye): 2.5544
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0228
HOMO-LUMO gap (Hartree): 0.2463
Electronic spatial extent r2 (Bohr^2): 1321.7366
Zero-point vibrational energy (Hartree): 0.153173
Internal energy at 0 K (Hartree): -381.087122
Internal energy at 298.15 K (Hartree): -381.078631
Enthalpy at 298.15 K (Hartree): -381.077686
Free energy at 298.15 K (Hartree): -381.12138
Heat capacity at 298.15 K (cal/mol K): 29.902
Atomization energy at 0 K (kcal/mol): -1642.9635165791
Atomization energy at 298.15 K (kcal/mol): -1653.632424597
Atomization enthalpy at 298.15 K (kcal/mol): -1663.70833661
Atomization free energy at 298.15 K (kcal/mol): -1523.716726291