Molecule SMILES: Cn1c(cc(n1)OC)O
Rotational constants A, B, C (GHz): 3.6101, 1.14789, 0.88062
Dipole moment mu (Debye): 1.8212
Isotropic polarizability alpha (Bohr^3): 72.62
HOMO energy (Hartree): -0.204
LUMO energy (Hartree): 0.05
HOMO-LUMO gap (Hartree): 0.2541
Electronic spatial extent r2 (Bohr^2): 1286.0624
Zero-point vibrational energy (Hartree): 0.135369
Internal energy at 0 K (Hartree): -455.156336
Internal energy at 298.15 K (Hartree): -455.146865
Enthalpy at 298.15 K (Hartree): -455.145921
Free energy at 298.15 K (Hartree): -455.192396
Heat capacity at 298.15 K (cal/mol K): 32.892
Atomization energy at 0 K (kcal/mol): -1646.214640708
Atomization energy at 298.15 K (kcal/mol): -1655.380037162
Atomization enthalpy at 298.15 K (kcal/mol): -1664.86295317
Atomization free energy at 298.15 K (kcal/mol): -1532.086441333