Molecule SMILES: Cc1c(ncoc1=O)O
Rotational constants A, B, C (GHz): 2.38356, 1.90191, 1.06476
Dipole moment mu (Debye): 3.5126
Isotropic polarizability alpha (Bohr^3): 67.87
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): -0.0526
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1037.83
Zero-point vibrational energy (Hartree): 0.101208
Internal energy at 0 K (Hartree): -473.902702
Internal energy at 298.15 K (Hartree): -473.894832
Enthalpy at 298.15 K (Hartree): -473.893888
Free energy at 298.15 K (Hartree): -473.935624
Heat capacity at 298.15 K (cal/mol K): 28.566
Atomization energy at 0 K (kcal/mol): -1499.670581411
Atomization energy at 298.15 K (kcal/mol): -1507.174961542
Atomization enthalpy at 298.15 K (kcal/mol): -1514.878889535
Atomization free energy at 298.15 K (kcal/mol): -1403.681784699