Molecule SMILES: c1cn(c(c1O)O)C=O
Rotational constants A, B, C (GHz): 3.4521, 1.2829, 0.93674
Dipole moment mu (Debye): 3.7005
Isotropic polarizability alpha (Bohr^3): 67.86
HOMO energy (Hartree): -0.1971
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.1676
Electronic spatial extent r2 (Bohr^2): 1144.864
Zero-point vibrational energy (Hartree): 0.10029
Internal energy at 0 K (Hartree): -473.86343
Internal energy at 298.15 K (Hartree): -473.8551
Enthalpy at 298.15 K (Hartree): -473.854156
Free energy at 298.15 K (Hartree): -473.89622
Heat capacity at 298.15 K (cal/mol K): 30.456
Atomization energy at 0 K (kcal/mol): -1475.027047963
Atomization energy at 298.15 K (kcal/mol): -1482.242773954
Atomization enthalpy at 298.15 K (kcal/mol): -1489.946701947
Atomization free energy at 298.15 K (kcal/mol): -1378.955420063