Molecule SMILES: CC12OCC1C21CCC1
Rotational constants A, B, C (GHz): 2.74727, 1.46716, 1.22042
Dipole moment mu (Debye): 1.5453
Isotropic polarizability alpha (Bohr^3): 83.07
HOMO energy (Hartree): -0.2226
LUMO energy (Hartree): 0.079
HOMO-LUMO gap (Hartree): 0.3015
Electronic spatial extent r2 (Bohr^2): 1127.7472
Zero-point vibrational energy (Hartree): 0.182224
Internal energy at 0 K (Hartree): -387.04061
Internal energy at 298.15 K (Hartree): -387.032048
Enthalpy at 298.15 K (Hartree): -387.031104
Free energy at 298.15 K (Hartree): -387.073705
Heat capacity at 298.15 K (cal/mol K): 33.132
Atomization energy at 0 K (kcal/mol): -2007.1371097111
Atomization energy at 298.15 K (kcal/mol): -2020.429005349
Atomization enthalpy at 298.15 K (kcal/mol): -2032.283905377
Atomization free energy at 298.15 K (kcal/mol): -1865.278660117