Molecule SMILES: Cc1c[nH]c(c1O)N
Rotational constants A, B, C (GHz): 3.36684, 1.93561, 1.24666
Dipole moment mu (Debye): 0.6467
Isotropic polarizability alpha (Bohr^3): 67.9
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): 0.0582
HOMO-LUMO gap (Hartree): 0.2366
Electronic spatial extent r2 (Bohr^2): 947.4946
Zero-point vibrational energy (Hartree): 0.130515
Internal energy at 0 K (Hartree): -379.950545
Internal energy at 298.15 K (Hartree): -379.941701
Enthalpy at 298.15 K (Hartree): -379.940757
Free energy at 298.15 K (Hartree): -379.983819
Heat capacity at 298.15 K (cal/mol K): 31.552
Atomization energy at 0 K (kcal/mol): -1557.6028398
Atomization energy at 298.15 K (kcal/mol): -1566.2731316531
Atomization enthalpy at 298.15 K (kcal/mol): -1575.163679165
Atomization free energy at 298.15 K (kcal/mol): -1451.109542428