Molecule SMILES: Cc1c(cc(n1C)O)N
Rotational constants A, B, C (GHz): 2.40578, 1.54691, 0.95427
Dipole moment mu (Debye): 1.1023
Isotropic polarizability alpha (Bohr^3): 80.7
HOMO energy (Hartree): -0.1554
LUMO energy (Hartree): 0.0697
HOMO-LUMO gap (Hartree): 0.225
Electronic spatial extent r2 (Bohr^2): 1223.782
Zero-point vibrational energy (Hartree): 0.158246
Internal energy at 0 K (Hartree): -419.236855
Internal energy at 298.15 K (Hartree): -419.226499
Enthalpy at 298.15 K (Hartree): -419.225554
Free energy at 298.15 K (Hartree): -419.272055
Heat capacity at 298.15 K (cal/mol K): 36.89
Atomization energy at 0 K (kcal/mol): -1833.074270728
Atomization energy at 298.15 K (kcal/mol): -1843.462054714
Atomization enthalpy at 298.15 K (kcal/mol): -1854.130335223
Atomization free energy at 298.15 K (kcal/mol): -1705.291475513