Molecule SMILES: Cn1cnc(n1)C=O
Rotational constants A, B, C (GHz): 7.0763, 1.33847, 1.13364
Dipole moment mu (Debye): 6.2485
Isotropic polarizability alpha (Bohr^3): 63.34
HOMO energy (Hartree): -0.2541
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1998
Electronic spatial extent r2 (Bohr^2): 985.2026
Zero-point vibrational energy (Hartree): 0.096669
Internal energy at 0 K (Hartree): -394.813255
Internal energy at 298.15 K (Hartree): -394.806138
Enthalpy at 298.15 K (Hartree): -394.805194
Free energy at 298.15 K (Hartree): -394.845186
Heat capacity at 298.15 K (cal/mol K): 24.289
Atomization energy at 0 K (kcal/mol): -1323.19057776
Atomization energy at 298.15 K (kcal/mol): -1330.278291915
Atomization enthalpy at 298.15 K (kcal/mol): -1337.389851412
Atomization free energy at 298.15 K (kcal/mol): -1235.60287154