Molecule SMILES: CC1C2N1C(=O)C21CO1
Rotational constants A, B, C (GHz): 2.91535, 1.38695, 1.06944
Dipole moment mu (Debye): 4.5288
Isotropic polarizability alpha (Bohr^3): 70.81
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): -0.0303
HOMO-LUMO gap (Hartree): 0.2189
Electronic spatial extent r2 (Bohr^2): 1131.2945
Zero-point vibrational energy (Hartree): 0.122739
Internal energy at 0 K (Hartree): -437.837017
Internal energy at 298.15 K (Hartree): -437.828985
Enthalpy at 298.15 K (Hartree): -437.828041
Free energy at 298.15 K (Hartree): -437.869605
Heat capacity at 298.15 K (cal/mol K): 29.905
Atomization energy at 0 K (kcal/mol): -1594.785885595
Atomization energy at 298.15 K (kcal/mol): -1603.966342265
Atomization enthalpy at 298.15 K (kcal/mol): -1612.856262268
Atomization free energy at 298.15 K (kcal/mol): -1485.472562777