Molecule SMILES: CC1(CO)C2OCC12C
Rotational constants A, B, C (GHz): 2.4622, 1.36191, 1.11744
Dipole moment mu (Debye): 3.0882
Isotropic polarizability alpha (Bohr^3): 79.01
HOMO energy (Hartree): -0.2263
LUMO energy (Hartree): 0.0679
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1194.8218
Zero-point vibrational energy (Hartree): 0.180476
Internal energy at 0 K (Hartree): -424.177365
Internal energy at 298.15 K (Hartree): -424.167609
Enthalpy at 298.15 K (Hartree): -424.166665
Free energy at 298.15 K (Hartree): -424.211445
Heat capacity at 298.15 K (cal/mol K): 36.477
Atomization energy at 0 K (kcal/mol): -1956.2762502431
Atomization energy at 298.15 K (kcal/mol): -1968.818272626
Atomization enthalpy at 298.15 K (kcal/mol): -1980.6731726541
Atomization free energy at 298.15 K (kcal/mol): -1814.779873342