Molecule SMILES: CC1OCC11CC(=N)O1
Rotational constants A, B, C (GHz): 3.44189, 1.16922, 1.02621
Dipole moment mu (Debye): 1.1543
Isotropic polarizability alpha (Bohr^3): 73.58
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): 0.021
HOMO-LUMO gap (Hartree): 0.281
Electronic spatial extent r2 (Bohr^2): 1198.4957
Zero-point vibrational energy (Hartree): 0.146835
Internal energy at 0 K (Hartree): -439.070412
Internal energy at 298.15 K (Hartree): -439.06206
Enthalpy at 298.15 K (Hartree): -439.061116
Free energy at 298.15 K (Hartree): -439.103756
Heat capacity at 298.15 K (cal/mol K): 31.35
Atomization energy at 0 K (kcal/mol): -1740.9007287361
Atomization energy at 298.15 K (kcal/mol): -1751.657488014
Atomization enthalpy at 298.15 K (kcal/mol): -1761.733400027
Atomization free energy at 298.15 K (kcal/mol): -1618.6908409501