Molecule SMILES: CCn1nc(c(n1)O)O
Rotational constants A, B, C (GHz): 3.16087, 1.16766, 0.92713
Dipole moment mu (Debye): 1.9395
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2084
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2145
Electronic spatial extent r2 (Bohr^2): 1254.7876
Zero-point vibrational energy (Hartree): 0.12447
Internal energy at 0 K (Hartree): -471.209863
Internal energy at 298.15 K (Hartree): -471.201085
Enthalpy at 298.15 K (Hartree): -471.200141
Free energy at 298.15 K (Hartree): -471.243941
Heat capacity at 298.15 K (cal/mol K): 31.784
Atomization energy at 0 K (kcal/mol): -1531.199143607
Atomization energy at 298.15 K (kcal/mol): -1539.910223545
Atomization enthalpy at 298.15 K (kcal/mol): -1548.800143548
Atomization free energy at 298.15 K (kcal/mol): -1422.204595361