Molecule SMILES: COCC1(CO1)C(C)C
Rotational constants A, B, C (GHz): 1.95517, 1.24415, 0.98036
Dipole moment mu (Debye): 1.4572
Isotropic polarizability alpha (Bohr^3): 82.21
HOMO energy (Hartree): -0.2572
LUMO energy (Hartree): 0.0683
HOMO-LUMO gap (Hartree): 0.3255
Electronic spatial extent r2 (Bohr^2): 1382.2471
Zero-point vibrational energy (Hartree): 0.202624
Internal energy at 0 K (Hartree): -425.399299
Internal energy at 298.15 K (Hartree): -425.388409
Enthalpy at 298.15 K (Hartree): -425.387465
Free energy at 298.15 K (Hartree): -425.436085
Heat capacity at 298.15 K (cal/mol K): 39.006
Atomization energy at 0 K (kcal/mol): -2095.199212735
Atomization energy at 298.15 K (kcal/mol): -2108.8067454001
Atomization enthalpy at 298.15 K (kcal/mol): -2121.8476374381
Atomization free energy at 298.15 K (kcal/mol): -1942.029913416