Molecule SMILES: CC1CC1(C)C1CCO1
Rotational constants A, B, C (GHz): 2.64611, 1.17785, 1.09218
Dipole moment mu (Debye): 1.6102
Isotropic polarizability alpha (Bohr^3): 85.63
HOMO energy (Hartree): -0.2414
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3257
Electronic spatial extent r2 (Bohr^2): 1289.8438
Zero-point vibrational energy (Hartree): 0.204809
Internal energy at 0 K (Hartree): -388.267333
Internal energy at 298.15 K (Hartree): -388.257537
Enthalpy at 298.15 K (Hartree): -388.256592
Free energy at 298.15 K (Hartree): -388.302087
Heat capacity at 298.15 K (cal/mol K): 36.577
Atomization energy at 0 K (kcal/mol): -2149.0652128041
Atomization energy at 298.15 K (kcal/mol): -2163.3598678241
Atomization enthalpy at 298.15 K (kcal/mol): -2176.400132353
Atomization free energy at 298.15 K (kcal/mol): -1994.876838869