Molecule SMILES: COC(C)C1CC(C)C1
Rotational constants A, B, C (GHz): 2.77559, 0.94659, 0.83008
Dipole moment mu (Debye): 1.0887
Isotropic polarizability alpha (Bohr^3): 90.13
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0825
HOMO-LUMO gap (Hartree): 0.3307
Electronic spatial extent r2 (Bohr^2): 1567.9495
Zero-point vibrational energy (Hartree): 0.22724
Internal energy at 0 K (Hartree): -389.482534
Internal energy at 298.15 K (Hartree): -389.471791
Enthalpy at 298.15 K (Hartree): -389.470847
Free energy at 298.15 K (Hartree): -389.518708
Heat capacity at 298.15 K (cal/mol K): 39.538
Atomization energy at 0 K (kcal/mol): -2283.763157199
Atomization energy at 298.15 K (kcal/mol): -2299.240666684
Atomization enthalpy at 298.15 K (kcal/mol): -2313.467550732
Atomization free energy at 298.15 K (kcal/mol): -2117.094884272