Molecule SMILES: Cc1c(cc(cn1)N)O
Rotational constants A, B, C (GHz): 3.12108, 1.34917, 0.9484
Dipole moment mu (Debye): 1.6463
Isotropic polarizability alpha (Bohr^3): 81.56
HOMO energy (Hartree): -0.2008
LUMO energy (Hartree): -0.0049
HOMO-LUMO gap (Hartree): 0.1959
Electronic spatial extent r2 (Bohr^2): 1203.714
Zero-point vibrational energy (Hartree): 0.136965
Internal energy at 0 K (Hartree): -418.075411
Internal energy at 298.15 K (Hartree): -418.066951
Enthalpy at 298.15 K (Hartree): -418.066007
Free energy at 298.15 K (Hartree): -418.107946
Heat capacity at 298.15 K (cal/mol K): 32.732
Atomization energy at 0 K (kcal/mol): -1732.109327646
Atomization energy at 298.15 K (kcal/mol): -1741.9097632081
Atomization enthalpy at 298.15 K (kcal/mol): -1751.392679216
Atomization free energy at 298.15 K (kcal/mol): -1616.0251827181