Molecule SMILES: CNc1cc(=O)cco1
Rotational constants A, B, C (GHz): 3.90667, 1.14606, 0.89424
Dipole moment mu (Debye): 5.8485
Isotropic polarizability alpha (Bohr^3): 77.5
HOMO energy (Hartree): -0.215
LUMO energy (Hartree): -0.0167
HOMO-LUMO gap (Hartree): 0.1983
Electronic spatial extent r2 (Bohr^2): 1250.7401
Zero-point vibrational energy (Hartree): 0.125271
Internal energy at 0 K (Hartree): -437.931141
Internal energy at 298.15 K (Hartree): -437.922859
Enthalpy at 298.15 K (Hartree): -437.921915
Free energy at 298.15 K (Hartree): -437.964417
Heat capacity at 298.15 K (cal/mol K): 30.27
Atomization energy at 0 K (kcal/mol): -1653.8495427111
Atomization energy at 298.15 K (kcal/mol): -1662.8731221311
Atomization enthalpy at 298.15 K (kcal/mol): -1671.763042134
Atomization free energy at 298.15 K (kcal/mol): -1544.967946085