Molecule SMILES: CC12NC1CCC2O
Rotational constants A, B, C (GHz): 2.59289, 2.40825, 1.58961
Dipole moment mu (Debye): 2.2212
Isotropic polarizability alpha (Bohr^3): 70.3
HOMO energy (Hartree): -0.2329
LUMO energy (Hartree): 0.073
HOMO-LUMO gap (Hartree): 0.306
Electronic spatial extent r2 (Bohr^2): 879.4317
Zero-point vibrational energy (Hartree): 0.167046
Internal energy at 0 K (Hartree): -365.05828
Internal energy at 298.15 K (Hartree): -365.050608
Enthalpy at 298.15 K (Hartree): -365.049664
Free energy at 298.15 K (Hartree): -365.08981
Heat capacity at 298.15 K (cal/mol K): 30.2
Atomization energy at 0 K (kcal/mol): -1773.4690733451
Atomization energy at 298.15 K (kcal/mol): -1785.5410914871
Atomization enthalpy at 298.15 K (kcal/mol): -1796.210627014
Atomization free energy at 298.15 K (kcal/mol): -1646.133064538