Molecule SMILES: c1c(nnn1C=O)O
Rotational constants A, B, C (GHz): 7.96586, 1.33485, 1.14327
Dipole moment mu (Debye): 3.9169
Isotropic polarizability alpha (Bohr^3): 56.33
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0734
HOMO-LUMO gap (Hartree): 0.1791
Electronic spatial extent r2 (Bohr^2): 928.9564
Zero-point vibrational energy (Hartree): 0.072446
Internal energy at 0 K (Hartree): -430.721562
Internal energy at 298.15 K (Hartree): -430.715065
Enthalpy at 298.15 K (Hartree): -430.714121
Free energy at 298.15 K (Hartree): -430.752383
Heat capacity at 298.15 K (cal/mol K): 23.265
Atomization energy at 0 K (kcal/mol): -1129.319162174
Atomization energy at 298.15 K (kcal/mol): -1135.018198912
Atomization enthalpy at 298.15 K (kcal/mol): -1140.943766399
Atomization free energy at 298.15 K (kcal/mol): -1054.149859064