Molecule SMILES: Cc1c(cc([nH]1)NC)O
Rotational constants A, B, C (GHz): 3.21413, 1.05861, 0.84629
Dipole moment mu (Debye): 1.7924
Isotropic polarizability alpha (Bohr^3): 81.65
HOMO energy (Hartree): -0.1668
LUMO energy (Hartree): 0.0519
HOMO-LUMO gap (Hartree): 0.2187
Electronic spatial extent r2 (Bohr^2): 1395.0788
Zero-point vibrational energy (Hartree): 0.158542
Internal energy at 0 K (Hartree): -419.23279
Internal energy at 298.15 K (Hartree): -419.222527
Enthalpy at 298.15 K (Hartree): -419.221583
Free energy at 298.15 K (Hartree): -419.268848
Heat capacity at 298.15 K (cal/mol K): 36.211
Atomization energy at 0 K (kcal/mol): -1830.5234466431
Atomization energy at 298.15 K (kcal/mol): -1840.9695889661
Atomization enthalpy at 298.15 K (kcal/mol): -1851.638496984
Atomization free energy at 298.15 K (kcal/mol): -1703.27905415