Molecule SMILES: Cn1ncc(n1)OC=O
Rotational constants A, B, C (GHz): 4.91579, 0.94137, 0.80269
Dipole moment mu (Debye): 3.9112
Isotropic polarizability alpha (Bohr^3): 66.95
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): -0.0236
HOMO-LUMO gap (Hartree): 0.2367
Electronic spatial extent r2 (Bohr^2): 1338.448
Zero-point vibrational energy (Hartree): 0.101113
Internal energy at 0 K (Hartree): -470.02426
Internal energy at 298.15 K (Hartree): -470.016033
Enthalpy at 298.15 K (Hartree): -470.015089
Free energy at 298.15 K (Hartree): -470.058726
Heat capacity at 298.15 K (cal/mol K): 27.658
Atomization energy at 0 K (kcal/mol): -1415.0742105941
Atomization energy at 298.15 K (kcal/mol): -1422.353942503
Atomization enthalpy at 298.15 K (kcal/mol): -1430.057870496
Atomization free energy at 298.15 K (kcal/mol): -1319.694097612