Molecule SMILES: CCC1C=CC(=O)C1C
Rotational constants A, B, C (GHz): 2.79701, 1.21382, 0.92676
Dipole moment mu (Debye): 3.5371
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0425
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 1318.5239
Zero-point vibrational energy (Hartree): 0.182511
Internal energy at 0 K (Hartree): -387.136111
Internal energy at 298.15 K (Hartree): -387.126833
Enthalpy at 298.15 K (Hartree): -387.125889
Free energy at 298.15 K (Hartree): -387.170483
Heat capacity at 298.15 K (cal/mol K): 34.739
Atomization energy at 0 K (kcal/mol): -2067.0648467201
Atomization energy at 298.15 K (kcal/mol): -2079.9074459141
Atomization enthalpy at 298.15 K (kcal/mol): -2091.762345942
Atomization free energy at 298.15 K (kcal/mol): -1926.0077261191