Molecule SMILES: COc1c(oc(=O)[nH]1)N
Rotational constants A, B, C (GHz): 3.26696, 1.2657, 0.92209
Dipole moment mu (Debye): 4.9366
Isotropic polarizability alpha (Bohr^3): 64.49
HOMO energy (Hartree): -0.1992
LUMO energy (Hartree): 0.0462
HOMO-LUMO gap (Hartree): 0.2455
Electronic spatial extent r2 (Bohr^2): 1194.6757
Zero-point vibrational energy (Hartree): 0.112649
Internal energy at 0 K (Hartree): -491.117174
Internal energy at 298.15 K (Hartree): -491.108442
Enthalpy at 298.15 K (Hartree): -491.107497
Free energy at 298.15 K (Hartree): -491.150969
Heat capacity at 298.15 K (cal/mol K): 31.371
Atomization energy at 0 K (kcal/mol): -1485.306900401
Atomization energy at 298.15 K (kcal/mol): -1493.158293009
Atomization enthalpy at 298.15 K (kcal/mol): -1501.454589498
Atomization free energy at 298.15 K (kcal/mol): -1382.872331241