Molecule SMILES: Cc1c([nH]c(n1)O)OC
Rotational constants A, B, C (GHz): 2.63679, 1.31248, 0.92658
Dipole moment mu (Debye): 2.2518
Isotropic polarizability alpha (Bohr^3): 72.04
HOMO energy (Hartree): -0.1905
LUMO energy (Hartree): 0.0573
HOMO-LUMO gap (Hartree): 0.2478
Electronic spatial extent r2 (Bohr^2): 1249.6665
Zero-point vibrational energy (Hartree): 0.135299
Internal energy at 0 K (Hartree): -455.178983
Internal energy at 298.15 K (Hartree): -455.169665
Enthalpy at 298.15 K (Hartree): -455.168721
Free energy at 298.15 K (Hartree): -455.213291
Heat capacity at 298.15 K (cal/mol K): 33.373
Atomization energy at 0 K (kcal/mol): -1660.4258370311
Atomization energy at 298.15 K (kcal/mol): -1669.6872423621
Atomization enthalpy at 298.15 K (kcal/mol): -1679.1701583701
Atomization free energy at 298.15 K (kcal/mol): -1545.1982418881