Molecule SMILES: COC(C)C1CCCO1
Rotational constants A, B, C (GHz): 3.04854, 1.05078, 0.86285
Dipole moment mu (Debye): 1.3303
Isotropic polarizability alpha (Bohr^3): 82.39
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0829
HOMO-LUMO gap (Hartree): 0.3235
Electronic spatial extent r2 (Bohr^2): 1435.7177
Zero-point vibrational energy (Hartree): 0.205223
Internal energy at 0 K (Hartree): -425.428902
Internal energy at 298.15 K (Hartree): -425.418873
Enthalpy at 298.15 K (Hartree): -425.417929
Free energy at 298.15 K (Hartree): -425.464732
Heat capacity at 298.15 K (cal/mol K): 36.349
Atomization energy at 0 K (kcal/mol): -2113.7753616621
Atomization energy at 298.15 K (kcal/mol): -2127.9231795761
Atomization enthalpy at 298.15 K (kcal/mol): -2140.964071614
Atomization free energy at 298.15 K (kcal/mol): -1960.0061637391