Molecule SMILES: COCC1(O)C2CC1C2
Rotational constants A, B, C (GHz): 3.30151, 1.13692, 0.99436
Dipole moment mu (Debye): 0.9719
Isotropic polarizability alpha (Bohr^3): 79.69
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0767
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1287.1956
Zero-point vibrational energy (Hartree): 0.181638
Internal energy at 0 K (Hartree): -424.151824
Internal energy at 298.15 K (Hartree): -424.14267
Enthalpy at 298.15 K (Hartree): -424.141726
Free energy at 298.15 K (Hartree): -424.186349
Heat capacity at 298.15 K (cal/mol K): 34.341
Atomization energy at 0 K (kcal/mol): -1940.249042874
Atomization energy at 298.15 K (kcal/mol): -1953.168825675
Atomization enthalpy at 298.15 K (kcal/mol): -1965.023725703
Atomization free energy at 298.15 K (kcal/mol): -1799.031907478