Molecule SMILES: COC(C)C1C(C)C1C
Rotational constants A, B, C (GHz): 2.0423, 1.24411, 1.06373
Dipole moment mu (Debye): 1.2324
Isotropic polarizability alpha (Bohr^3): 89.94
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3174
Electronic spatial extent r2 (Bohr^2): 1364.6999
Zero-point vibrational energy (Hartree): 0.226428
Internal energy at 0 K (Hartree): -389.472869
Internal energy at 298.15 K (Hartree): -389.461491
Enthalpy at 298.15 K (Hartree): -389.460547
Free energy at 298.15 K (Hartree): -389.509461
Heat capacity at 298.15 K (cal/mol K): 41.155
Atomization energy at 0 K (kcal/mol): -2277.6982827141
Atomization energy at 298.15 K (kcal/mol): -2292.7773239841
Atomization enthalpy at 298.15 K (kcal/mol): -2307.004208032
Atomization free energy at 298.15 K (kcal/mol): -2111.2923085491