Molecule SMILES: CCOC1CC(C)C1=O
Rotational constants A, B, C (GHz): 3.57808, 0.87748, 0.77697
Dipole moment mu (Debye): 2.0793
Isotropic polarizability alpha (Bohr^3): 80.91
HOMO energy (Hartree): -0.2224
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.2002
Electronic spatial extent r2 (Bohr^2): 1568.6585
Zero-point vibrational energy (Hartree): 0.179804
Internal energy at 0 K (Hartree): -424.232747
Internal energy at 298.15 K (Hartree): -424.222518
Enthalpy at 298.15 K (Hartree): -424.221574
Free energy at 298.15 K (Hartree): -424.268822
Heat capacity at 298.15 K (cal/mol K): 36.232
Atomization energy at 0 K (kcal/mol): -1991.0289536811
Atomization energy at 298.15 K (kcal/mol): -2003.2741643071
Atomization enthalpy at 298.15 K (kcal/mol): -2015.129064335
Atomization free energy at 298.15 K (kcal/mol): -1850.7844572351