Molecule SMILES: Cn1ccc(n1)CC=O
Rotational constants A, B, C (GHz): 4.86291, 0.85282, 0.78504
Dipole moment mu (Debye): 4.3667
Isotropic polarizability alpha (Bohr^3): 77.53
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.2161
Electronic spatial extent r2 (Bohr^2): 1448.2905
Zero-point vibrational energy (Hartree): 0.135713
Internal energy at 0 K (Hartree): -418.041173
Internal energy at 298.15 K (Hartree): -418.032215
Enthalpy at 298.15 K (Hartree): -418.031271
Free energy at 298.15 K (Hartree): -418.077212
Heat capacity at 298.15 K (cal/mol K): 30.731
Atomization energy at 0 K (kcal/mol): -1710.6246745041
Atomization energy at 298.15 K (kcal/mol): -1720.1126105841
Atomization enthalpy at 298.15 K (kcal/mol): -1729.595526592
Atomization free energy at 298.15 K (kcal/mol): -1596.739321112