Molecule SMILES: COC1CCC2CC12
Rotational constants A, B, C (GHz): 4.09234, 1.56098, 1.29033
Dipole moment mu (Debye): 1.1251
Isotropic polarizability alpha (Bohr^3): 74.59
HOMO energy (Hartree): -0.2423
LUMO energy (Hartree): 0.0834
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1012.5586
Zero-point vibrational energy (Hartree): 0.178593
Internal energy at 0 K (Hartree): -348.996268
Internal energy at 298.15 K (Hartree): -348.988559
Enthalpy at 298.15 K (Hartree): -348.987614
Free energy at 298.15 K (Hartree): -349.028266
Heat capacity at 298.15 K (cal/mol K): 29.691
Atomization energy at 0 K (kcal/mol): -1883.160156581
Atomization energy at 298.15 K (kcal/mol): -1896.098137143
Atomization enthalpy at 298.15 K (kcal/mol): -1907.360041166
Atomization free energy at 298.15 K (kcal/mol): -1749.740448019