Molecule SMILES: COc1cc(c(o1)O)N
Rotational constants A, B, C (GHz): 3.39208, 1.14841, 0.87947
Dipole moment mu (Debye): 0.8558
Isotropic polarizability alpha (Bohr^3): 69.75
HOMO energy (Hartree): -0.1739
LUMO energy (Hartree): 0.0428
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1277.5845
Zero-point vibrational energy (Hartree): 0.123172
Internal energy at 0 K (Hartree): -475.02563
Internal energy at 298.15 K (Hartree): -475.016397
Enthalpy at 298.15 K (Hartree): -475.015453
Free energy at 298.15 K (Hartree): -475.060384
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1576.466387849
Atomization energy at 298.15 K (kcal/mol): -1584.8925787011
Atomization enthalpy at 298.15 K (kcal/mol): -1593.782498704
Atomization free energy at 298.15 K (kcal/mol): -1468.2562258531