Molecule SMILES: CC1CCC(=O)CC=C1
Rotational constants A, B, C (GHz): 2.88989, 1.23895, 0.95533
Dipole moment mu (Debye): 2.9032
Isotropic polarizability alpha (Bohr^3): 84.57
HOMO energy (Hartree): -0.2268
LUMO energy (Hartree): -0.0121
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 1280.9608
Zero-point vibrational energy (Hartree): 0.183268
Internal energy at 0 K (Hartree): -387.125976
Internal energy at 298.15 K (Hartree): -387.11716
Enthalpy at 298.15 K (Hartree): -387.116216
Free energy at 298.15 K (Hartree): -387.159547
Heat capacity at 298.15 K (cal/mol K): 33.889
Atomization energy at 0 K (kcal/mol): -2060.705043005
Atomization energy at 298.15 K (kcal/mol): -2073.8375513571
Atomization enthalpy at 298.15 K (kcal/mol): -2085.692451385
Atomization free energy at 298.15 K (kcal/mol): -1919.145287695