Molecule SMILES: C1CC(=O)CC=CC=C1
Rotational constants A, B, C (GHz): 2.10106, 1.75481, 1.26341
Dipole moment mu (Debye): 2.6477
Isotropic polarizability alpha (Bohr^3): 83.71
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.023
HOMO-LUMO gap (Hartree): 0.2066
Electronic spatial extent r2 (Bohr^2): 1075.8687
Zero-point vibrational energy (Hartree): 0.160705
Internal energy at 0 K (Hartree): -385.917531
Internal energy at 298.15 K (Hartree): -385.909461
Enthalpy at 298.15 K (Hartree): -385.908517
Free energy at 298.15 K (Hartree): -385.950215
Heat capacity at 298.15 K (cal/mol K): 31.274
Atomization energy at 0 K (kcal/mol): -1930.246549414
Atomization energy at 298.15 K (kcal/mol): -1942.0700739921
Atomization enthalpy at 298.15 K (kcal/mol): -1952.73898201
Atomization free energy at 298.15 K (kcal/mol): -1801.501155393