Molecule SMILES: CNC12C(O)C1CC2=O
Rotational constants A, B, C (GHz): 2.06554, 1.63965, 1.19101
Dipole moment mu (Debye): 2.4601
Isotropic polarizability alpha (Bohr^3): 73.76
HOMO energy (Hartree): -0.2215
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1111.8079
Zero-point vibrational energy (Hartree): 0.146433
Internal energy at 0 K (Hartree): -439.057863
Internal energy at 298.15 K (Hartree): -439.048752
Enthalpy at 298.15 K (Hartree): -439.047808
Free energy at 298.15 K (Hartree): -439.091919
Heat capacity at 298.15 K (cal/mol K): 33.506
Atomization energy at 0 K (kcal/mol): -1733.026118295
Atomization energy at 298.15 K (kcal/mol): -1743.306598242
Atomization enthalpy at 298.15 K (kcal/mol): -1753.382510255
Atomization free energy at 298.15 K (kcal/mol): -1611.263016917