Molecule SMILES: CN1C(=O)C2(O)CC12C
Rotational constants A, B, C (GHz): 2.08763, 1.82284, 1.18876
Dipole moment mu (Debye): 3.4343
Isotropic polarizability alpha (Bohr^3): 73.59
HOMO energy (Hartree): -0.2275
LUMO energy (Hartree): 0.0118
HOMO-LUMO gap (Hartree): 0.2393
Electronic spatial extent r2 (Bohr^2): 1087.8364
Zero-point vibrational energy (Hartree): 0.145357
Internal energy at 0 K (Hartree): -439.077158
Internal energy at 298.15 K (Hartree): -439.067738
Enthalpy at 298.15 K (Hartree): -439.066794
Free energy at 298.15 K (Hartree): -439.110914
Heat capacity at 298.15 K (cal/mol K): 34.413
Atomization energy at 0 K (kcal/mol): -1745.13390445
Atomization energy at 298.15 K (kcal/mol): -1755.220484116
Atomization enthalpy at 298.15 K (kcal/mol): -1765.296396129
Atomization free energy at 298.15 K (kcal/mol): -1623.182550372