Molecule SMILES: Cn1c(nc(n1)CO)O
Rotational constants A, B, C (GHz): 3.51984, 1.12692, 0.88275
Dipole moment mu (Debye): 3.7946
Isotropic polarizability alpha (Bohr^3): 67.5
HOMO energy (Hartree): -0.2402
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2613
Electronic spatial extent r2 (Bohr^2): 1272.9715
Zero-point vibrational energy (Hartree): 0.125002
Internal energy at 0 K (Hartree): -471.23095
Internal energy at 298.15 K (Hartree): -471.221989
Enthalpy at 298.15 K (Hartree): -471.221045
Free energy at 298.15 K (Hartree): -471.265509
Heat capacity at 298.15 K (cal/mol K): 31.375
Atomization energy at 0 K (kcal/mol): -1544.43142589
Atomization energy at 298.15 K (kcal/mol): -1553.027671681
Atomization enthalpy at 298.15 K (kcal/mol): -1561.917591684
Atomization free energy at 298.15 K (kcal/mol): -1435.738709473