Molecule SMILES: CC12NC1C1(O)CCC21
Rotational constants A, B, C (GHz): 2.65965, 1.54289, 1.35698
Dipole moment mu (Debye): 1.6461
Isotropic polarizability alpha (Bohr^3): 78.8
HOMO energy (Hartree): -0.219
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.2901
Electronic spatial extent r2 (Bohr^2): 1060.5094
Zero-point vibrational energy (Hartree): 0.170453
Internal energy at 0 K (Hartree): -403.084183
Internal energy at 298.15 K (Hartree): -403.07582
Enthalpy at 298.15 K (Hartree): -403.074876
Free energy at 298.15 K (Hartree): -403.116406
Heat capacity at 298.15 K (cal/mol K): 33.625
Atomization energy at 0 K (kcal/mol): -1885.875388024
Atomization energy at 298.15 K (kcal/mol): -1898.4029777001
Atomization enthalpy at 298.15 K (kcal/mol): -1909.664881723
Atomization free energy at 298.15 K (kcal/mol): -1749.847124549