Molecule SMILES: CC1(CO)OCC2CC12
Rotational constants A, B, C (GHz): 2.83745, 1.40661, 1.22591
Dipole moment mu (Debye): 2.48
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0751
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1115.0182
Zero-point vibrational energy (Hartree): 0.182965
Internal energy at 0 K (Hartree): -424.22254
Internal energy at 298.15 K (Hartree): -424.213911
Enthalpy at 298.15 K (Hartree): -424.212967
Free energy at 298.15 K (Hartree): -424.25528
Heat capacity at 298.15 K (cal/mol K): 34.162
Atomization energy at 0 K (kcal/mol): -1984.623969318
Atomization energy at 298.15 K (kcal/mol): -1997.873194344
Atomization enthalpy at 298.15 K (kcal/mol): -2009.728094372
Atomization free energy at 298.15 K (kcal/mol): -1842.2867303571