Molecule SMILES: CNc1ccoc(=O)n1
Rotational constants A, B, C (GHz): 3.02354, 1.37198, 0.94932
Dipole moment mu (Debye): 7.0656
Isotropic polarizability alpha (Bohr^3): 72.97
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2057
Electronic spatial extent r2 (Bohr^2): 1171.8191
Zero-point vibrational energy (Hartree): 0.113294
Internal energy at 0 K (Hartree): -454.013411
Internal energy at 298.15 K (Hartree): -454.005073
Enthalpy at 298.15 K (Hartree): -454.004128
Free energy at 298.15 K (Hartree): -454.047423
Heat capacity at 298.15 K (cal/mol K): 29.581
Atomization energy at 0 K (kcal/mol): -1556.870536797
Atomization energy at 298.15 K (kcal/mol): -1564.96979546
Atomization enthalpy at 298.15 K (kcal/mol): -1573.266091949
Atomization free energy at 298.15 K (kcal/mol): -1454.828160762