Molecule SMILES: CC(=O)Cn1nccn1
Rotational constants A, B, C (GHz): 4.60366, 0.99675, 0.99493
Dipole moment mu (Debye): 2.573
Isotropic polarizability alpha (Bohr^3): 71.62
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): -0.0234
HOMO-LUMO gap (Hartree): 0.227
Electronic spatial extent r2 (Bohr^2): 1246.5976
Zero-point vibrational energy (Hartree): 0.124393
Internal energy at 0 K (Hartree): -434.087634
Internal energy at 298.15 K (Hartree): -434.079143
Enthalpy at 298.15 K (Hartree): -434.078198
Free energy at 298.15 K (Hartree): -434.122763
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1591.175198809
Atomization energy at 298.15 K (kcal/mol): -1600.067001339
Atomization enthalpy at 298.15 K (kcal/mol): -1608.956293833
Atomization free energy at 298.15 K (kcal/mol): -1483.096186194