Molecule SMILES: c1nnn(n1)C=O
Rotational constants A, B, C (GHz): 8.94118, 2.26257, 1.80565
Dipole moment mu (Debye): 3.1057
Isotropic polarizability alpha (Bohr^3): 46.89
HOMO energy (Hartree): -0.3037
LUMO energy (Hartree): -0.0944
HOMO-LUMO gap (Hartree): 0.2093
Electronic spatial extent r2 (Bohr^2): 612.537
Zero-point vibrational energy (Hartree): 0.056315
Internal energy at 0 K (Hartree): -371.541704
Internal energy at 298.15 K (Hartree): -371.536471
Enthalpy at 298.15 K (Hartree): -371.535526
Free energy at 298.15 K (Hartree): -371.570981
Heat capacity at 298.15 K (cal/mol K): 17.556
Atomization energy at 0 K (kcal/mol): -908.376380819
Atomization energy at 298.15 K (kcal/mol): -913.090855936
Atomization enthalpy at 298.15 K (kcal/mol): -917.830431413
Atomization free energy at 298.15 K (kcal/mol): -847.998719857