Molecule SMILES: Cc1c(c(no1)O)OC
Rotational constants A, B, C (GHz): 2.13057, 1.75256, 1.00451
Dipole moment mu (Debye): 2.0157
Isotropic polarizability alpha (Bohr^3): 68.79
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0027
HOMO-LUMO gap (Hartree): 0.2335
Electronic spatial extent r2 (Bohr^2): 1149.3617
Zero-point vibrational energy (Hartree): 0.122655
Internal energy at 0 K (Hartree): -475.009111
Internal energy at 298.15 K (Hartree): -475.000069
Enthalpy at 298.15 K (Hartree): -474.999125
Free energy at 298.15 K (Hartree): -475.043288
Heat capacity at 298.15 K (cal/mol K): 31.941
Atomization energy at 0 K (kcal/mol): -1566.1005666781
Atomization energy at 298.15 K (kcal/mol): -1574.646611749
Atomization enthalpy at 298.15 K (kcal/mol): -1583.536531752
Atomization free energy at 298.15 K (kcal/mol): -1457.528331989