Molecule SMILES: COC1CCC(C)C1C
Rotational constants A, B, C (GHz): 3.05313, 1.06777, 0.90699
Dipole moment mu (Debye): 1.0566
Isotropic polarizability alpha (Bohr^3): 88.78
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0747
HOMO-LUMO gap (Hartree): 0.3188
Electronic spatial extent r2 (Bohr^2): 1431.0326
Zero-point vibrational energy (Hartree): 0.228791
Internal energy at 0 K (Hartree): -389.5042
Internal energy at 298.15 K (Hartree): -389.493853
Enthalpy at 298.15 K (Hartree): -389.492909
Free energy at 298.15 K (Hartree): -389.539309
Heat capacity at 298.15 K (cal/mol K): 38.717
Atomization energy at 0 K (kcal/mol): -2297.3587671931
Atomization energy at 298.15 K (kcal/mol): -2313.084770242
Atomization enthalpy at 298.15 K (kcal/mol): -2327.31165429
Atomization free energy at 298.15 K (kcal/mol): -2130.0221971811