Molecule SMILES: c1cc(c(=O)oc1)N
Rotational constants A, B, C (GHz): 3.451, 2.37465, 1.40812
Dipole moment mu (Debye): 3.7982
Isotropic polarizability alpha (Bohr^3): 65.96
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.0387
HOMO-LUMO gap (Hartree): 0.1632
Electronic spatial extent r2 (Bohr^2): 810.1664
Zero-point vibrational energy (Hartree): 0.097349
Internal energy at 0 K (Hartree): -398.661372
Internal energy at 298.15 K (Hartree): -398.654875
Enthalpy at 298.15 K (Hartree): -398.65393
Free energy at 298.15 K (Hartree): -398.691758
Heat capacity at 298.15 K (cal/mol K): 25.304
Atomization energy at 0 K (kcal/mol): -1388.757738152
Atomization energy at 298.15 K (kcal/mol): -1396.235135396
Atomization enthalpy at 298.15 K (kcal/mol): -1403.346067384
Atomization free energy at 298.15 K (kcal/mol): -1300.560720693