Molecule SMILES: Cc1c(ncn1C=O)O
Rotational constants A, B, C (GHz): 3.29891, 1.29715, 0.93651
Dipole moment mu (Debye): 2.0107
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.2148
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.1642
Electronic spatial extent r2 (Bohr^2): 1166.635
Zero-point vibrational energy (Hartree): 0.112881
Internal energy at 0 K (Hartree): -454.007717
Internal energy at 298.15 K (Hartree): -453.999453
Enthalpy at 298.15 K (Hartree): -453.998508
Free energy at 298.15 K (Hartree): -454.040553
Heat capacity at 298.15 K (cal/mol K): 29.95
Atomization energy at 0 K (kcal/mol): -1553.2975005511
Atomization energy at 298.15 K (kcal/mol): -1561.4431948801
Atomization enthalpy at 298.15 K (kcal/mol): -1569.7394913691
Atomization free energy at 298.15 K (kcal/mol): -1450.517173932