Molecule SMILES: COCC(C)(C)C1CO1
Rotational constants A, B, C (GHz): 2.94748, 0.94799, 0.87027
Dipole moment mu (Debye): 1.0858
Isotropic polarizability alpha (Bohr^3): 82.56
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3354
Electronic spatial extent r2 (Bohr^2): 1474.2255
Zero-point vibrational energy (Hartree): 0.202789
Internal energy at 0 K (Hartree): -425.396751
Internal energy at 298.15 K (Hartree): -425.386059
Enthalpy at 298.15 K (Hartree): -425.385115
Free energy at 298.15 K (Hartree): -425.432423
Heat capacity at 298.15 K (cal/mol K): 38.944
Atomization energy at 0 K (kcal/mol): -2093.6003198031
Atomization energy at 298.15 K (kcal/mol): -2107.33209925
Atomization enthalpy at 298.15 K (kcal/mol): -2120.372991288
Atomization free energy at 298.15 K (kcal/mol): -1939.7319754581