Molecule SMILES: NC1C(=N)OC11CCC1
Rotational constants A, B, C (GHz): 3.05924, 1.31537, 1.09336
Dipole moment mu (Debye): 1.6863
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2687
Electronic spatial extent r2 (Bohr^2): 1159.5976
Zero-point vibrational energy (Hartree): 0.160341
Internal energy at 0 K (Hartree): -419.193987
Internal energy at 298.15 K (Hartree): -419.185444
Enthalpy at 298.15 K (Hartree): -419.1845
Free energy at 298.15 K (Hartree): -419.227337
Heat capacity at 298.15 K (cal/mol K): 32.52
Atomization energy at 0 K (kcal/mol): -1806.174214916
Atomization energy at 298.15 K (kcal/mol): -1817.699672719
Atomization enthalpy at 298.15 K (kcal/mol): -1828.368580737
Atomization free energy at 298.15 K (kcal/mol): -1677.230528051