Molecule SMILES: CC(=O)C1(CO)CCO1
Rotational constants A, B, C (GHz): 1.92339, 1.7687, 1.13675
Dipole moment mu (Debye): 2.9163
Isotropic polarizability alpha (Bohr^3): 71.21
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): -0.0322
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1133.2027
Zero-point vibrational energy (Hartree): 0.157132
Internal energy at 0 K (Hartree): -460.161287
Internal energy at 298.15 K (Hartree): -460.151787
Enthalpy at 298.15 K (Hartree): -460.150843
Free energy at 298.15 K (Hartree): -460.196183
Heat capacity at 298.15 K (cal/mol K): 34.268
Atomization energy at 0 K (kcal/mol): -1809.8539276921
Atomization energy at 298.15 K (kcal/mol): -1820.778859382
Atomization enthalpy at 298.15 K (kcal/mol): -1831.4477674
Atomization free energy at 298.15 K (kcal/mol): -1681.9845362351