Molecule SMILES: NC1=CC(=O)C2(O)CC12
Rotational constants A, B, C (GHz): 2.81094, 1.55563, 1.14062
Dipole moment mu (Debye): 5.7516
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2198
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.1932
Electronic spatial extent r2 (Bohr^2): 1051.8312
Zero-point vibrational energy (Hartree): 0.124516
Internal energy at 0 K (Hartree): -437.910353
Internal energy at 298.15 K (Hartree): -437.902251
Enthalpy at 298.15 K (Hartree): -437.901306
Free energy at 298.15 K (Hartree): -437.942493
Heat capacity at 298.15 K (cal/mol K): 31.675
Atomization energy at 0 K (kcal/mol): -1640.804885619
Atomization energy at 298.15 K (kcal/mol): -1649.941416659
Atomization enthalpy at 298.15 K (kcal/mol): -1658.830709153
Atomization free energy at 298.15 K (kcal/mol): -1531.210438769