Molecule SMILES: CC(=O)Cn1cncn1
Rotational constants A, B, C (GHz): 4.71846, 1.00694, 0.89253
Dipole moment mu (Debye): 4.7055
Isotropic polarizability alpha (Bohr^3): 70.65
HOMO energy (Hartree): -0.2609
LUMO energy (Hartree): -0.0353
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 1286.0759
Zero-point vibrational energy (Hartree): 0.124664
Internal energy at 0 K (Hartree): -434.106351
Internal energy at 298.15 K (Hartree): -434.097922
Enthalpy at 298.15 K (Hartree): -434.096978
Free energy at 298.15 K (Hartree): -434.141276
Heat capacity at 298.15 K (cal/mol K): 29.152
Atomization energy at 0 K (kcal/mol): -1602.9202847621
Atomization energy at 298.15 K (kcal/mol): -1611.85099285
Atomization enthalpy at 298.15 K (kcal/mol): -1620.740912853
Atomization free energy at 298.15 K (kcal/mol): -1494.713260311