Molecule SMILES: c1cnc(cn1)OC=O
Rotational constants A, B, C (GHz): 5.51306, 1.01086, 0.8596
Dipole moment mu (Debye): 3.2807
Isotropic polarizability alpha (Bohr^3): 69.53
HOMO energy (Hartree): -0.2676
LUMO energy (Hartree): -0.0683
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1230.0528
Zero-point vibrational energy (Hartree): 0.090493
Internal energy at 0 K (Hartree): -452.811916
Internal energy at 298.15 K (Hartree): -452.804775
Enthalpy at 298.15 K (Hartree): -452.803831
Free energy at 298.15 K (Hartree): -452.844391
Heat capacity at 298.15 K (cal/mol K): 25.324
Atomization energy at 0 K (kcal/mol): -1430.773230756
Atomization energy at 298.15 K (kcal/mol): -1437.8465122041
Atomization enthalpy at 298.15 K (kcal/mol): -1444.957444192
Atomization free energy at 298.15 K (kcal/mol): -1341.1373351601