Molecule SMILES: CC12NC1C1(O)CC21
Rotational constants A, B, C (GHz): 3.9385, 1.69626, 1.67863
Dipole moment mu (Debye): 1.0721
Isotropic polarizability alpha (Bohr^3): 68.17
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.0756
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 866.1701
Zero-point vibrational energy (Hartree): 0.141098
Internal energy at 0 K (Hartree): -363.773232
Internal energy at 298.15 K (Hartree): -363.76582
Enthalpy at 298.15 K (Hartree): -363.764876
Free energy at 298.15 K (Hartree): -363.8042
Heat capacity at 298.15 K (cal/mol K): 29.672
Atomization energy at 0 K (kcal/mol): -1594.941507827
Atomization energy at 298.15 K (kcal/mol): -1605.3995728211
Atomization enthalpy at 298.15 K (kcal/mol): -1614.883116338
Atomization free energy at 298.15 K (kcal/mol): -1480.623800734