Molecule SMILES: N=C1OCC11CCCN1
Rotational constants A, B, C (GHz): 2.93626, 1.37437, 1.24102
Dipole moment mu (Debye): 1.5862
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0244
HOMO-LUMO gap (Hartree): 0.2526
Electronic spatial extent r2 (Bohr^2): 1092.8621
Zero-point vibrational energy (Hartree): 0.16188
Internal energy at 0 K (Hartree): -419.209462
Internal energy at 298.15 K (Hartree): -419.201399
Enthalpy at 298.15 K (Hartree): -419.200455
Free energy at 298.15 K (Hartree): -419.24273
Heat capacity at 298.15 K (cal/mol K): 30.595
Atomization energy at 0 K (kcal/mol): -1815.884916691
Atomization energy at 298.15 K (kcal/mol): -1827.711578814
Atomization enthalpy at 298.15 K (kcal/mol): -1838.380486832
Atomization free energy at 298.15 K (kcal/mol): -1686.889774088