Molecule SMILES: CC1(O)CC(C1)OC=O
Rotational constants A, B, C (GHz): 4.815, 0.73433, 0.71266
Dipole moment mu (Debye): 4.9622
Isotropic polarizability alpha (Bohr^3): 74.32
HOMO energy (Hartree): -0.2696
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2797
Electronic spatial extent r2 (Bohr^2): 1598.2682
Zero-point vibrational energy (Hartree): 0.156461
Internal energy at 0 K (Hartree): -460.177824
Internal energy at 298.15 K (Hartree): -460.168303
Enthalpy at 298.15 K (Hartree): -460.167359
Free energy at 298.15 K (Hartree): -460.212889
Heat capacity at 298.15 K (cal/mol K): 34.829
Atomization energy at 0 K (kcal/mol): -1820.2310440251
Atomization energy at 298.15 K (kcal/mol): -1831.1427980261
Atomization enthalpy at 298.15 K (kcal/mol): -1841.811706044
Atomization free energy at 298.15 K (kcal/mol): -1692.4677015891