Molecule SMILES: c1nc(nn1C=O)O
Rotational constants A, B, C (GHz): 5.84521, 1.50375, 1.19605
Dipole moment mu (Debye): 4.1837
Isotropic polarizability alpha (Bohr^3): 56.03
HOMO energy (Hartree): -0.2633
LUMO energy (Hartree): -0.0621
HOMO-LUMO gap (Hartree): 0.2012
Electronic spatial extent r2 (Bohr^2): 894.6799
Zero-point vibrational energy (Hartree): 0.073654
Internal energy at 0 K (Hartree): -430.75513
Internal energy at 298.15 K (Hartree): -430.748826
Enthalpy at 298.15 K (Hartree): -430.747882
Free energy at 298.15 K (Hartree): -430.785832
Heat capacity at 298.15 K (cal/mol K): 22.595
Atomization energy at 0 K (kcal/mol): -1150.383384286
Atomization energy at 298.15 K (kcal/mol): -1156.203530261
Atomization enthalpy at 298.15 K (kcal/mol): -1162.129097748
Atomization free energy at 298.15 K (kcal/mol): -1075.139407605