Molecule SMILES: Cn1cnc(c1O)C=O
Rotational constants A, B, C (GHz): 3.51851, 1.24099, 0.92274
Dipole moment mu (Debye): 6.7933
Isotropic polarizability alpha (Bohr^3): 73.09
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.0282
HOMO-LUMO gap (Hartree): 0.1984
Electronic spatial extent r2 (Bohr^2): 1193.2809
Zero-point vibrational energy (Hartree): 0.112401
Internal energy at 0 K (Hartree): -453.989711
Internal energy at 298.15 K (Hartree): -453.981155
Enthalpy at 298.15 K (Hartree): -453.980211
Free energy at 298.15 K (Hartree): -454.023536
Heat capacity at 298.15 K (cal/mol K): 30.041
Atomization energy at 0 K (kcal/mol): -1541.998573497
Atomization energy at 298.15 K (kcal/mol): -1549.961035198
Atomization enthalpy at 298.15 K (kcal/mol): -1558.257959196
Atomization free energy at 298.15 K (kcal/mol): -1439.838853279