Molecule SMILES: Cc1c(cc(o1)OC)N
Rotational constants A, B, C (GHz): 3.24227, 1.16673, 0.86877
Dipole moment mu (Debye): 1.3115
Isotropic polarizability alpha (Bohr^3): 77.82
HOMO energy (Hartree): -0.1702
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2202
Electronic spatial extent r2 (Bohr^2): 1325.899
Zero-point vibrational energy (Hartree): 0.146424
Internal energy at 0 K (Hartree): -439.104512
Internal energy at 298.15 K (Hartree): -439.094768
Enthalpy at 298.15 K (Hartree): -439.093823
Free energy at 298.15 K (Hartree): -439.139888
Heat capacity at 298.15 K (cal/mol K): 34.517
Atomization energy at 0 K (kcal/mol): -1762.298785636
Atomization energy at 298.15 K (kcal/mol): -1772.182052386
Atomization enthalpy at 298.15 K (kcal/mol): -1782.25733689
Atomization free energy at 298.15 K (kcal/mol): -1641.363996138