Molecule SMILES: Cc1c(c(c([nH]1)C)O)N
Rotational constants A, B, C (GHz): 2.24578, 1.56006, 0.93591
Dipole moment mu (Debye): 3.0502
Isotropic polarizability alpha (Bohr^3): 81.67
HOMO energy (Hartree): -0.1687
LUMO energy (Hartree): 0.0465
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 1258.3621
Zero-point vibrational energy (Hartree): 0.158608
Internal energy at 0 K (Hartree): -419.246993
Internal energy at 298.15 K (Hartree): -419.236735
Enthalpy at 298.15 K (Hartree): -419.235791
Free energy at 298.15 K (Hartree): -419.281894
Heat capacity at 298.15 K (cal/mol K): 36.964
Atomization energy at 0 K (kcal/mol): -1839.43595697
Atomization energy at 298.15 K (kcal/mol): -1849.8852368381
Atomization enthalpy at 298.15 K (kcal/mol): -1860.554144856
Atomization free energy at 298.15 K (kcal/mol): -1711.465536564