Molecule SMILES: COCC1(CC1)CCO
Rotational constants A, B, C (GHz): 1.7652, 1.10367, 0.76317
Dipole moment mu (Debye): 1.9015
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2509
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1585.0669
Zero-point vibrational energy (Hartree): 0.203753
Internal energy at 0 K (Hartree): -425.395633
Internal energy at 298.15 K (Hartree): -425.384826
Enthalpy at 298.15 K (Hartree): -425.383882
Free energy at 298.15 K (Hartree): -425.432494
Heat capacity at 298.15 K (cal/mol K): 38.648
Atomization energy at 0 K (kcal/mol): -2092.898764741
Atomization energy at 298.15 K (kcal/mol): -2106.5583806531
Atomization enthalpy at 298.15 K (kcal/mol): -2119.599272691
Atomization free energy at 298.15 K (kcal/mol): -1939.7765285971