Molecule SMILES: CC1CC2NC(=O)C2O1
Rotational constants A, B, C (GHz): 2.57693, 1.60063, 1.3925
Dipole moment mu (Debye): 4.4276
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.2323
LUMO energy (Hartree): 0.0226
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1007.1848
Zero-point vibrational energy (Hartree): 0.148868
Internal energy at 0 K (Hartree): -439.113669
Internal energy at 298.15 K (Hartree): -439.105729
Enthalpy at 298.15 K (Hartree): -439.104785
Free energy at 298.15 K (Hartree): -439.146239
Heat capacity at 298.15 K (cal/mol K): 30.414
Atomization energy at 0 K (kcal/mol): -1768.0448855491
Atomization energy at 298.15 K (kcal/mol): -1779.0601785351
Atomization enthalpy at 298.15 K (kcal/mol): -1789.136090548
Atomization free energy at 298.15 K (kcal/mol): -1645.349305797