Molecule SMILES: COC(CO)C(C)(C)C
Rotational constants A, B, C (GHz): 1.87306, 1.36432, 1.04038
Dipole moment mu (Debye): 2.0819
Isotropic polarizability alpha (Bohr^3): 84.97
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3132
Electronic spatial extent r2 (Bohr^2): 1346.4563
Zero-point vibrational energy (Hartree): 0.22575
Internal energy at 0 K (Hartree): -426.620699
Internal energy at 298.15 K (Hartree): -426.609159
Enthalpy at 298.15 K (Hartree): -426.608214
Free energy at 298.15 K (Hartree): -426.656981
Heat capacity at 298.15 K (cal/mol K): 42.757
Atomization energy at 0 K (kcal/mol): -2233.7870854211
Atomization energy at 298.15 K (kcal/mol): -2248.763842724
Atomization enthalpy at 298.15 K (kcal/mol): -2262.990099263
Atomization free energy at 298.15 K (kcal/mol): -2066.930559794