Molecule SMILES: Cc1cc(c(o1)OC)N
Rotational constants A, B, C (GHz): 2.39245, 1.39682, 0.92515
Dipole moment mu (Debye): 0.1989
Isotropic polarizability alpha (Bohr^3): 77.77
HOMO energy (Hartree): -0.1767
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2116
Electronic spatial extent r2 (Bohr^2): 1280.1652
Zero-point vibrational energy (Hartree): 0.146651
Internal energy at 0 K (Hartree): -439.103307
Internal energy at 298.15 K (Hartree): -439.093722
Enthalpy at 298.15 K (Hartree): -439.092778
Free energy at 298.15 K (Hartree): -439.137917
Heat capacity at 298.15 K (cal/mol K): 34.296
Atomization energy at 0 K (kcal/mol): -1761.542637291
Atomization energy at 298.15 K (kcal/mol): -1771.525677972
Atomization enthalpy at 298.15 K (kcal/mol): -1781.601589985
Atomization free energy at 298.15 K (kcal/mol): -1640.1271758991