Molecule SMILES: C(=O)n1nc(nn1)O
Rotational constants A, B, C (GHz): 7.89716, 1.39851, 1.18811
Dipole moment mu (Debye): 2.4816
Isotropic polarizability alpha (Bohr^3): 52.39
HOMO energy (Hartree): -0.2862
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 888.3005
Zero-point vibrational energy (Hartree): 0.061015
Internal energy at 0 K (Hartree): -446.769004
Internal energy at 298.15 K (Hartree): -446.762749
Enthalpy at 298.15 K (Hartree): -446.761805
Free energy at 298.15 K (Hartree): -446.799656
Heat capacity at 298.15 K (cal/mol K): 21.905
Atomization energy at 0 K (kcal/mol): -1010.485272808
Atomization energy at 298.15 K (kcal/mol): -1015.446986471
Atomization enthalpy at 298.15 K (kcal/mol): -1020.779557953
Atomization free energy at 298.15 K (kcal/mol): -941.587294644