Molecule SMILES: CCC1C2COCOC12
Rotational constants A, B, C (GHz): 2.62034, 1.33767, 1.24652
Dipole moment mu (Debye): 1.7568
Isotropic polarizability alpha (Bohr^3): 77.99
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): 0.0806
HOMO-LUMO gap (Hartree): 0.3278
Electronic spatial extent r2 (Bohr^2): 1156.0724
Zero-point vibrational energy (Hartree): 0.184117
Internal energy at 0 K (Hartree): -424.212284
Internal energy at 298.15 K (Hartree): -424.203808
Enthalpy at 298.15 K (Hartree): -424.202863
Free energy at 298.15 K (Hartree): -424.245649
Heat capacity at 298.15 K (cal/mol K): 32.428
Atomization energy at 0 K (kcal/mol): -1978.1882370141
Atomization energy at 298.15 K (kcal/mol): -1991.533470917
Atomization enthalpy at 298.15 K (kcal/mol): -2003.387743436
Atomization free energy at 298.15 K (kcal/mol): -1836.2431911781