Molecule SMILES: CC12NC1C1C(O)CC21
Rotational constants A, B, C (GHz): 3.28248, 1.42656, 1.27428
Dipole moment mu (Debye): 3.4451
Isotropic polarizability alpha (Bohr^3): 78.25
HOMO energy (Hartree): -0.2229
LUMO energy (Hartree): 0.0688
HOMO-LUMO gap (Hartree): 0.2917
Electronic spatial extent r2 (Bohr^2): 1070.5204
Zero-point vibrational energy (Hartree): 0.172033
Internal energy at 0 K (Hartree): -403.085951
Internal energy at 298.15 K (Hartree): -403.078138
Enthalpy at 298.15 K (Hartree): -403.077194
Free energy at 298.15 K (Hartree): -403.117747
Heat capacity at 298.15 K (cal/mol K): 32.035
Atomization energy at 0 K (kcal/mol): -1886.9848239361
Atomization energy at 298.15 K (kcal/mol): -1899.8575435621
Atomization enthalpy at 298.15 K (kcal/mol): -1911.119447585
Atomization free energy at 298.15 K (kcal/mol): -1750.688614118