Molecule SMILES: Cc1c(c[nH]c1N)OC
Rotational constants A, B, C (GHz): 3.11367, 1.21968, 0.89029
Dipole moment mu (Debye): 1.1326
Isotropic polarizability alpha (Bohr^3): 80.08
HOMO energy (Hartree): -0.1817
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.24
Electronic spatial extent r2 (Bohr^2): 1307.9088
Zero-point vibrational energy (Hartree): 0.158795
Internal energy at 0 K (Hartree): -419.230194
Internal energy at 298.15 K (Hartree): -419.220096
Enthalpy at 298.15 K (Hartree): -419.219152
Free energy at 298.15 K (Hartree): -419.265587
Heat capacity at 298.15 K (cal/mol K): 35.937
Atomization energy at 0 K (kcal/mol): -1828.894433279
Atomization energy at 298.15 K (kcal/mol): -1839.4441145871
Atomization enthalpy at 298.15 K (kcal/mol): -1850.113022605
Atomization free energy at 298.15 K (kcal/mol): -1701.232747301