Molecule SMILES: CN1CC2C(OC=N)C12
Rotational constants A, B, C (GHz): 2.8592, 1.26524, 1.04643
Dipole moment mu (Debye): 2.7944
Isotropic polarizability alpha (Bohr^3): 78.13
HOMO energy (Hartree): -0.2076
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1199.2285
Zero-point vibrational energy (Hartree): 0.158623
Internal energy at 0 K (Hartree): -419.143907
Internal energy at 298.15 K (Hartree): -419.134999
Enthalpy at 298.15 K (Hartree): -419.134054
Free energy at 298.15 K (Hartree): -419.178395
Heat capacity at 298.15 K (cal/mol K): 32.311
Atomization energy at 0 K (kcal/mol): -1774.7485641961
Atomization energy at 298.15 K (kcal/mol): -1786.044981214
Atomization enthalpy at 298.15 K (kcal/mol): -1796.713261723
Atomization free energy at 298.15 K (kcal/mol): -1646.518982573