Molecule SMILES: Cn1c(cnc1O)CO
Rotational constants A, B, C (GHz): 3.33493, 1.20492, 0.89506
Dipole moment mu (Debye): 3.8024
Isotropic polarizability alpha (Bohr^3): 71.1
HOMO energy (Hartree): -0.1922
LUMO energy (Hartree): 0.0529
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1244.7596
Zero-point vibrational energy (Hartree): 0.13583
Internal energy at 0 K (Hartree): -455.174842
Internal energy at 298.15 K (Hartree): -455.165369
Enthalpy at 298.15 K (Hartree): -455.164425
Free energy at 298.15 K (Hartree): -455.210515
Heat capacity at 298.15 K (cal/mol K): 32.863
Atomization energy at 0 K (kcal/mol): -1657.8273222621
Atomization energy at 298.15 K (kcal/mol): -1666.991463698
Atomization enthalpy at 298.15 K (kcal/mol): -1676.474379706
Atomization free energy at 298.15 K (kcal/mol): -1543.456276904