Molecule SMILES: Cn1c(nc(n1)OC)O
Rotational constants A, B, C (GHz): 3.62675, 1.19167, 0.90722
Dipole moment mu (Debye): 2.763
Isotropic polarizability alpha (Bohr^3): 68.26
HOMO energy (Hartree): -0.2129
LUMO energy (Hartree): 0.0369
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 1247.4426
Zero-point vibrational energy (Hartree): 0.124717
Internal energy at 0 K (Hartree): -471.228514
Internal energy at 298.15 K (Hartree): -471.219568
Enthalpy at 298.15 K (Hartree): -471.218624
Free energy at 298.15 K (Hartree): -471.262665
Heat capacity at 298.15 K (cal/mol K): 31.168
Atomization energy at 0 K (kcal/mol): -1542.9028139661
Atomization energy at 298.15 K (kcal/mol): -1551.508472392
Atomization enthalpy at 298.15 K (kcal/mol): -1560.398392395
Atomization free energy at 298.15 K (kcal/mol): -1433.954073877