Molecule SMILES: c1c(nnnn1)C=O
Rotational constants A, B, C (GHz): 5.94905, 1.63219, 1.28079
Dipole moment mu (Debye): 4.2299
Isotropic polarizability alpha (Bohr^3): 56.01
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.1343
HOMO-LUMO gap (Hartree): 0.1397
Electronic spatial extent r2 (Bohr^2): 832.7419
Zero-point vibrational energy (Hartree): 0.059026
Internal energy at 0 K (Hartree): -409.574782
Internal energy at 298.15 K (Hartree): -409.568359
Enthalpy at 298.15 K (Hartree): -409.567415
Free energy at 298.15 K (Hartree): -409.606006
Heat capacity at 298.15 K (cal/mol K): 21.696
Atomization energy at 0 K (kcal/mol): -1025.2850725731
Atomization energy at 298.15 K (kcal/mol): -1030.141992233
Atomization enthalpy at 298.15 K (kcal/mol): -1035.474563715
Atomization free energy at 298.15 K (kcal/mol): -957.002053229