Molecule SMILES: CC1CCC(C)=CC1=O
Rotational constants A, B, C (GHz): 2.85835, 1.25496, 0.90869
Dipole moment mu (Debye): 3.8901
Isotropic polarizability alpha (Bohr^3): 87.61
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.1902
Electronic spatial extent r2 (Bohr^2): 1326.9854
Zero-point vibrational energy (Hartree): 0.1826
Internal energy at 0 K (Hartree): -387.149368
Internal energy at 298.15 K (Hartree): -387.14022
Enthalpy at 298.15 K (Hartree): -387.139276
Free energy at 298.15 K (Hartree): -387.183076
Heat capacity at 298.15 K (cal/mol K): 34.707
Atomization energy at 0 K (kcal/mol): -2075.383733533
Atomization energy at 298.15 K (kcal/mol): -2088.3079088971
Atomization enthalpy at 298.15 K (kcal/mol): -2100.162808925
Atomization free energy at 298.15 K (kcal/mol): -1933.9099469561