Molecule SMILES: CC12OC1CC1NC21
Rotational constants A, B, C (GHz): 3.5676, 2.19133, 1.77292
Dipole moment mu (Debye): 3.1668
Isotropic polarizability alpha (Bohr^3): 67.1
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 802.2935
Zero-point vibrational energy (Hartree): 0.143098
Internal energy at 0 K (Hartree): -363.826284
Internal energy at 298.15 K (Hartree): -363.819536
Enthalpy at 298.15 K (Hartree): -363.818592
Free energy at 298.15 K (Hartree): -363.856747
Heat capacity at 298.15 K (cal/mol K): 27.045
Atomization energy at 0 K (kcal/mol): -1628.232115295
Atomization energy at 298.15 K (kcal/mol): -1639.106846265
Atomization enthalpy at 298.15 K (kcal/mol): -1648.590389782
Atomization free energy at 298.15 K (kcal/mol): -1513.597516157