Molecule SMILES: COC1CC1(O)C(C)=O
Rotational constants A, B, C (GHz): 2.62904, 1.13409, 1.0568
Dipole moment mu (Debye): 2.6665
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2288
Electronic spatial extent r2 (Bohr^2): 1259.699
Zero-point vibrational energy (Hartree): 0.155184
Internal energy at 0 K (Hartree): -460.155587
Internal energy at 298.15 K (Hartree): -460.145488
Enthalpy at 298.15 K (Hartree): -460.144544
Free energy at 298.15 K (Hartree): -460.190838
Heat capacity at 298.15 K (cal/mol K): 36.396
Atomization energy at 0 K (kcal/mol): -1806.2771263921
Atomization energy at 298.15 K (kcal/mol): -1816.8261801911
Atomization enthalpy at 298.15 K (kcal/mol): -1827.495088209
Atomization free energy at 298.15 K (kcal/mol): -1678.6305006301