Molecule SMILES: COC(C)C1CC1
Rotational constants A, B, C (GHz): 4.0252, 1.97773, 1.55327
Dipole moment mu (Debye): 1.1516
Isotropic polarizability alpha (Bohr^3): 67.92
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3334
Electronic spatial extent r2 (Bohr^2): 874.8811
Zero-point vibrational energy (Hartree): 0.170331
Internal energy at 0 K (Hartree): -310.898648
Internal energy at 298.15 K (Hartree): -310.890301
Enthalpy at 298.15 K (Hartree): -310.889357
Free energy at 298.15 K (Hartree): -310.93135
Heat capacity at 298.15 K (cal/mol K): 30.062
Atomization energy at 0 K (kcal/mol): -1725.750778949
Atomization energy at 298.15 K (kcal/mol): -1737.399228516
Atomization enthalpy at 298.15 K (kcal/mol): -1748.069391552
Atomization free energy at 298.15 K (kcal/mol): -1601.899955128