Molecule SMILES: COc1c(cc([nH]1)N)O
Rotational constants A, B, C (GHz): 2.61515, 1.29091, 0.91077
Dipole moment mu (Debye): 1.9715
Isotropic polarizability alpha (Bohr^3): 72.93
HOMO energy (Hartree): -0.1709
LUMO energy (Hartree): 0.0553
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1264.2119
Zero-point vibrational energy (Hartree): 0.135095
Internal energy at 0 K (Hartree): -455.149482
Internal energy at 298.15 K (Hartree): -455.139631
Enthalpy at 298.15 K (Hartree): -455.138687
Free energy at 298.15 K (Hartree): -455.184989
Heat capacity at 298.15 K (cal/mol K): 34.783
Atomization energy at 0 K (kcal/mol): -1641.9136940221
Atomization energy at 298.15 K (kcal/mol): -1650.8406370561
Atomization enthalpy at 298.15 K (kcal/mol): -1660.3235530641
Atomization free energy at 298.15 K (kcal/mol): -1527.43848217