Molecule SMILES: OC12CC1OCC1NC21
Rotational constants A, B, C (GHz): 2.57424, 1.76775, 1.41638
Dipole moment mu (Debye): 3.0762
Isotropic polarizability alpha (Bohr^3): 70.93
HOMO energy (Hartree): -0.2351
LUMO energy (Hartree): 0.0658
HOMO-LUMO gap (Hartree): 0.3009
Electronic spatial extent r2 (Bohr^2): 970.306
Zero-point vibrational energy (Hartree): 0.148815
Internal energy at 0 K (Hartree): -439.033385
Internal energy at 298.15 K (Hartree): -439.025953
Enthalpy at 298.15 K (Hartree): -439.025009
Free energy at 298.15 K (Hartree): -439.064747
Heat capacity at 298.15 K (cal/mol K): 30.389
Atomization energy at 0 K (kcal/mol): -1717.6659529931
Atomization energy at 298.15 K (kcal/mol): -1729.0000205511
Atomization enthalpy at 298.15 K (kcal/mol): -1739.075932564
Atomization free energy at 298.15 K (kcal/mol): -1594.2123423691