Molecule SMILES: CCC(=O)C1=CCCC1
Rotational constants A, B, C (GHz): 3.92198, 0.92428, 0.76799
Dipole moment mu (Debye): 2.8793
Isotropic polarizability alpha (Bohr^3): 87.3
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): -0.0423
HOMO-LUMO gap (Hartree): 0.1952
Electronic spatial extent r2 (Bohr^2): 1530.9496
Zero-point vibrational energy (Hartree): 0.182161
Internal energy at 0 K (Hartree): -387.136535
Internal energy at 298.15 K (Hartree): -387.12704
Enthalpy at 298.15 K (Hartree): -387.126096
Free energy at 298.15 K (Hartree): -387.171725
Heat capacity at 298.15 K (cal/mol K): 34.414
Atomization energy at 0 K (kcal/mol): -2067.330910536
Atomization energy at 298.15 K (kcal/mol): -2080.0373402771
Atomization enthalpy at 298.15 K (kcal/mol): -2091.892240305
Atomization free energy at 298.15 K (kcal/mol): -1926.787092297