Molecule SMILES: CN1CC2C1COC2=N
Rotational constants A, B, C (GHz): 3.21155, 1.40675, 1.11784
Dipole moment mu (Debye): 3.3784
Isotropic polarizability alpha (Bohr^3): 77.64
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): 0.026
HOMO-LUMO gap (Hartree): 0.2513
Electronic spatial extent r2 (Bohr^2): 1125.1351
Zero-point vibrational energy (Hartree): 0.161143
Internal energy at 0 K (Hartree): -419.201682
Internal energy at 298.15 K (Hartree): -419.193738
Enthalpy at 298.15 K (Hartree): -419.192794
Free energy at 298.15 K (Hartree): -419.234309
Heat capacity at 298.15 K (cal/mol K): 30.323
Atomization energy at 0 K (kcal/mol): -1811.002896671
Atomization energy at 298.15 K (kcal/mol): -1822.9042323651
Atomization enthalpy at 298.15 K (kcal/mol): -1833.573140383
Atomization free energy at 298.15 K (kcal/mol): -1681.605520799