Molecule SMILES: CC(O)C1C2OCC12C
Rotational constants A, B, C (GHz): 2.4634, 1.24775, 1.10461
Dipole moment mu (Debye): 2.5575
Isotropic polarizability alpha (Bohr^3): 78.68
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): 0.0704
HOMO-LUMO gap (Hartree): 0.3
Electronic spatial extent r2 (Bohr^2): 1244.4417
Zero-point vibrational energy (Hartree): 0.180567
Internal energy at 0 K (Hartree): -424.182788
Internal energy at 298.15 K (Hartree): -424.173115
Enthalpy at 298.15 K (Hartree): -424.172171
Free energy at 298.15 K (Hartree): -424.217403
Heat capacity at 298.15 K (cal/mol K): 36.143
Atomization energy at 0 K (kcal/mol): -1959.6792315501
Atomization energy at 298.15 K (kcal/mol): -1972.2733371801
Atomization enthalpy at 298.15 K (kcal/mol): -1984.128237208
Atomization free energy at 298.15 K (kcal/mol): -1818.5185719641