Molecule SMILES: c1c(nn(n1)C=O)CO
Rotational constants A, B, C (GHz): 6.6117, 0.87865, 0.78387
Dipole moment mu (Debye): 4.9122
Isotropic polarizability alpha (Bohr^3): 68.63
HOMO energy (Hartree): -0.2764
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.2119
Electronic spatial extent r2 (Bohr^2): 1356.3752
Zero-point vibrational energy (Hartree): 0.101225
Internal energy at 0 K (Hartree): -470.012086
Internal energy at 298.15 K (Hartree): -470.003953
Enthalpy at 298.15 K (Hartree): -470.003008
Free energy at 298.15 K (Hartree): -470.046095
Heat capacity at 298.15 K (cal/mol K): 27.979
Atomization energy at 0 K (kcal/mol): -1407.434916028
Atomization energy at 298.15 K (kcal/mol): -1414.773633783
Atomization enthalpy at 298.15 K (kcal/mol): -1422.476934267
Atomization free energy at 298.15 K (kcal/mol): -1311.768031433