Molecule SMILES: O=C1COC11C2CCC12
Rotational constants A, B, C (GHz): 3.01266, 1.54436, 1.22344
Dipole moment mu (Debye): 1.3352
Isotropic polarizability alpha (Bohr^3): 73.6
HOMO energy (Hartree): -0.2422
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.2123
Electronic spatial extent r2 (Bohr^2): 1037.3987
Zero-point vibrational energy (Hartree): 0.135394
Internal energy at 0 K (Hartree): -421.784901
Internal energy at 298.15 K (Hartree): -421.77727
Enthalpy at 298.15 K (Hartree): -421.776326
Free energy at 298.15 K (Hartree): -421.817245
Heat capacity at 298.15 K (cal/mol K): 29.132
Atomization energy at 0 K (kcal/mol): -1710.686797895
Atomization energy at 298.15 K (kcal/mol): -1721.008065927
Atomization enthalpy at 298.15 K (kcal/mol): -1730.490981935
Atomization free energy at 298.15 K (kcal/mol): -1594.842988914