Molecule SMILES: Cn1cc(nn1)C=O
Rotational constants A, B, C (GHz): 7.6186, 1.28072, 1.1041
Dipole moment mu (Debye): 7.0602
Isotropic polarizability alpha (Bohr^3): 64.26
HOMO energy (Hartree): -0.2545
LUMO energy (Hartree): -0.0515
HOMO-LUMO gap (Hartree): 0.203
Electronic spatial extent r2 (Bohr^2): 1007.0019
Zero-point vibrational energy (Hartree): 0.095805
Internal energy at 0 K (Hartree): -394.787466
Internal energy at 298.15 K (Hartree): -394.780251
Enthalpy at 298.15 K (Hartree): -394.779306
Free energy at 298.15 K (Hartree): -394.819572
Heat capacity at 298.15 K (cal/mol K): 24.639
Atomization energy at 0 K (kcal/mol): -1307.007748159
Atomization energy at 298.15 K (kcal/mol): -1314.0339664321
Atomization enthalpy at 298.15 K (kcal/mol): -1321.14489842
Atomization free energy at 298.15 K (kcal/mol): -1219.529856014