Molecule SMILES: CCC1CC1CCC=O
Rotational constants A, B, C (GHz): 4.26794, 0.57616, 0.54071
Dipole moment mu (Debye): 2.9084
Isotropic polarizability alpha (Bohr^3): 88.29
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0185
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 2085.2498
Zero-point vibrational energy (Hartree): 0.203575
Internal energy at 0 K (Hartree): -388.294582
Internal energy at 298.15 K (Hartree): -388.28392
Enthalpy at 298.15 K (Hartree): -388.282976
Free energy at 298.15 K (Hartree): -388.331961
Heat capacity at 298.15 K (cal/mol K): 37.672
Atomization energy at 0 K (kcal/mol): -2166.1642055451
Atomization energy at 298.15 K (kcal/mol): -2179.9154377711
Atomization enthalpy at 298.15 K (kcal/mol): -2192.956329809
Atomization free energy at 298.15 K (kcal/mol): -2013.6230427351