Molecule SMILES: CC1C2NC(=O)C12C=O
Rotational constants A, B, C (GHz): 2.24094, 1.55881, 1.22721
Dipole moment mu (Debye): 6.0545
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2198
Electronic spatial extent r2 (Bohr^2): 1068.8784
Zero-point vibrational energy (Hartree): 0.123032
Internal energy at 0 K (Hartree): -437.887799
Internal energy at 298.15 K (Hartree): -437.879386
Enthalpy at 298.15 K (Hartree): -437.878441
Free energy at 298.15 K (Hartree): -437.921026
Heat capacity at 298.15 K (cal/mol K): 30.67
Atomization energy at 0 K (kcal/mol): -1626.652047633
Atomization energy at 298.15 K (kcal/mol): -1635.5934233741
Atomization enthalpy at 298.15 K (kcal/mol): -1644.482715868
Atomization free energy at 298.15 K (kcal/mol): -1517.739703066