Molecule SMILES: CC(=O)Cn1cccn1
Rotational constants A, B, C (GHz): 4.56474, 1.00094, 0.89388
Dipole moment mu (Debye): 2.8405
Isotropic polarizability alpha (Bohr^3): 75.53
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): -0.0253
HOMO-LUMO gap (Hartree): 0.2096
Electronic spatial extent r2 (Bohr^2): 1311.1889
Zero-point vibrational energy (Hartree): 0.135958
Internal energy at 0 K (Hartree): -418.044783
Internal energy at 298.15 K (Hartree): -418.036182
Enthalpy at 298.15 K (Hartree): -418.035238
Free energy at 298.15 K (Hartree): -418.079792
Heat capacity at 298.15 K (cal/mol K): 30.435
Atomization energy at 0 K (kcal/mol): -1712.889981994
Atomization energy at 298.15 K (kcal/mol): -1722.6019387871
Atomization enthalpy at 298.15 K (kcal/mol): -1732.084854795
Atomization free energy at 298.15 K (kcal/mol): -1598.358294332