Molecule SMILES: Cc1c([nH]nc1OC)O
Rotational constants A, B, C (GHz): 3.1619, 1.26097, 0.91174
Dipole moment mu (Debye): 1.654
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): 0.0481
HOMO-LUMO gap (Hartree): 0.2553
Electronic spatial extent r2 (Bohr^2): 1245.2854
Zero-point vibrational energy (Hartree): 0.135067
Internal energy at 0 K (Hartree): -455.161374
Internal energy at 298.15 K (Hartree): -455.15165
Enthalpy at 298.15 K (Hartree): -455.150706
Free energy at 298.15 K (Hartree): -455.196517
Heat capacity at 298.15 K (cal/mol K): 33.778
Atomization energy at 0 K (kcal/mol): -1649.37603105
Atomization energy at 298.15 K (kcal/mol): -1658.3826677271
Atomization enthalpy at 298.15 K (kcal/mol): -1667.8655837351
Atomization free energy at 298.15 K (kcal/mol): -1534.672405922