Molecule SMILES: Cc1c(c(co1)N)OC
Rotational constants A, B, C (GHz): 2.05735, 1.75781, 1.00731
Dipole moment mu (Debye): 1.1943
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.1902
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1184.5084
Zero-point vibrational energy (Hartree): 0.146848
Internal energy at 0 K (Hartree): -439.097748
Internal energy at 298.15 K (Hartree): -439.088264
Enthalpy at 298.15 K (Hartree): -439.087319
Free energy at 298.15 K (Hartree): -439.131927
Heat capacity at 298.15 K (cal/mol K): 34.323
Atomization energy at 0 K (kcal/mol): -1758.0543147601
Atomization energy at 298.15 K (kcal/mol): -1768.1007338501
Atomization enthalpy at 298.15 K (kcal/mol): -1778.176018354
Atomization free energy at 298.15 K (kcal/mol): -1636.3683969891