Molecule SMILES: CC12CNC1=CC(=O)O2
Rotational constants A, B, C (GHz): 3.20246, 1.52268, 1.23863
Dipole moment mu (Debye): 5.2397
Isotropic polarizability alpha (Bohr^3): 72.47
HOMO energy (Hartree): -0.2397
LUMO energy (Hartree): -0.029
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1010.2039
Zero-point vibrational energy (Hartree): 0.125234
Internal energy at 0 K (Hartree): -437.894561
Internal energy at 298.15 K (Hartree): -437.887183
Enthalpy at 298.15 K (Hartree): -437.886239
Free energy at 298.15 K (Hartree): -437.92617
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1630.8952634911
Atomization energy at 298.15 K (kcal/mol): -1640.4861110471
Atomization enthalpy at 298.15 K (kcal/mol): -1649.37603105
Atomization free energy at 298.15 K (kcal/mol): -1520.9676093621