Molecule SMILES: Cn1ccn(c1=O)C=O
Rotational constants A, B, C (GHz): 3.66852, 1.29409, 0.96247
Dipole moment mu (Debye): 4.4486
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2184
LUMO energy (Hartree): -0.0307
HOMO-LUMO gap (Hartree): 0.1877
Electronic spatial extent r2 (Bohr^2): 1152.9002
Zero-point vibrational energy (Hartree): 0.113244
Internal energy at 0 K (Hartree): -454.025904
Internal energy at 298.15 K (Hartree): -454.017724
Enthalpy at 298.15 K (Hartree): -454.01678
Free energy at 298.15 K (Hartree): -454.058981
Heat capacity at 298.15 K (cal/mol K): 29.175
Atomization energy at 0 K (kcal/mol): -1564.710006734
Atomization energy at 298.15 K (kcal/mol): -1572.908411819
Atomization enthalpy at 298.15 K (kcal/mol): -1581.205335817
Atomization free energy at 298.15 K (kcal/mol): -1462.080909784