Molecule SMILES: COC1CCC2CCC12
Rotational constants A, B, C (GHz): 2.95009, 1.28633, 1.04125
Dipole moment mu (Debye): 1.0551
Isotropic polarizability alpha (Bohr^3): 85.0
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.0759
HOMO-LUMO gap (Hartree): 0.3197
Electronic spatial extent r2 (Bohr^2): 1254.7246
Zero-point vibrational energy (Hartree): 0.207463
Internal energy at 0 K (Hartree): -388.286661
Internal energy at 298.15 K (Hartree): -388.277911
Enthalpy at 298.15 K (Hartree): -388.276967
Free energy at 298.15 K (Hartree): -388.320404
Heat capacity at 298.15 K (cal/mol K): 33.726
Atomization energy at 0 K (kcal/mol): -2161.193706756
Atomization energy at 298.15 K (kcal/mol): -2176.1447361901
Atomization enthalpy at 298.15 K (kcal/mol): -2189.185628228
Atomization free energy at 298.15 K (kcal/mol): -2006.370921222