Molecule SMILES: COC(C)(C)CC1CO1
Rotational constants A, B, C (GHz): 2.82164, 0.93623, 0.89126
Dipole moment mu (Debye): 2.8718
Isotropic polarizability alpha (Bohr^3): 81.85
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3216
Electronic spatial extent r2 (Bohr^2): 1468.9082
Zero-point vibrational energy (Hartree): 0.202335
Internal energy at 0 K (Hartree): -425.398347
Internal energy at 298.15 K (Hartree): -425.38757
Enthalpy at 298.15 K (Hartree): -425.386626
Free energy at 298.15 K (Hartree): -425.434516
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2094.6018241671
Atomization energy at 298.15 K (kcal/mol): -2108.2802653491
Atomization enthalpy at 298.15 K (kcal/mol): -2121.321157387
Atomization free energy at 298.15 K (kcal/mol): -1941.045351795