Molecule SMILES: CCC12CCCC1C2O
Rotational constants A, B, C (GHz): 2.46691, 1.30683, 1.16226
Dipole moment mu (Debye): 1.3335
Isotropic polarizability alpha (Bohr^3): 84.9
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0666
HOMO-LUMO gap (Hartree): 0.3043
Electronic spatial extent r2 (Bohr^2): 1231.7936
Zero-point vibrational energy (Hartree): 0.206779
Internal energy at 0 K (Hartree): -388.295967
Internal energy at 298.15 K (Hartree): -388.286687
Enthalpy at 298.15 K (Hartree): -388.285742
Free energy at 298.15 K (Hartree): -388.329615
Heat capacity at 298.15 K (cal/mol K): 36.014
Atomization energy at 0 K (kcal/mol): -2167.0333055101
Atomization energy at 298.15 K (kcal/mol): -2181.6517551741
Atomization enthalpy at 298.15 K (kcal/mol): -2194.692019703
Atomization free energy at 298.15 K (kcal/mol): -2012.1509066211