Molecule SMILES: COC1(CC1)C2CCC2
Rotational constants A, B, C (GHz): 2.74246, 1.16096, 1.0209
Dipole moment mu (Debye): 1.0788
Isotropic polarizability alpha (Bohr^3): 86.2
HOMO energy (Hartree): -0.2282
LUMO energy (Hartree): 0.0822
HOMO-LUMO gap (Hartree): 0.3104
Electronic spatial extent r2 (Bohr^2): 1324.6566
Zero-point vibrational energy (Hartree): 0.205084
Internal energy at 0 K (Hartree): -388.251671
Internal energy at 298.15 K (Hartree): -388.242138
Enthalpy at 298.15 K (Hartree): -388.241194
Free energy at 298.15 K (Hartree): -388.286561
Heat capacity at 298.15 K (cal/mol K): 36.093
Atomization energy at 0 K (kcal/mol): -2139.237166846
Atomization energy at 298.15 K (kcal/mol): -2153.696856733
Atomization enthalpy at 298.15 K (kcal/mol): -2166.737748771
Atomization free energy at 298.15 K (kcal/mol): -1985.1341341351