Molecule SMILES: NC12C3CC3C1OC2=O
Rotational constants A, B, C (GHz): 2.54383, 1.83123, 1.4925
Dipole moment mu (Debye): 4.7766
Isotropic polarizability alpha (Bohr^3): 67.48
HOMO energy (Hartree): -0.2388
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 927.1205
Zero-point vibrational energy (Hartree): 0.1252
Internal energy at 0 K (Hartree): -437.856186
Internal energy at 298.15 K (Hartree): -437.848936
Enthalpy at 298.15 K (Hartree): -437.847992
Free energy at 298.15 K (Hartree): -437.887593
Heat capacity at 298.15 K (cal/mol K): 28.874
Atomization energy at 0 K (kcal/mol): -1606.814605616
Atomization energy at 298.15 K (kcal/mol): -1616.485774324
Atomization enthalpy at 298.15 K (kcal/mol): -1625.375694327
Atomization free energy at 298.15 K (kcal/mol): -1496.760194669