Molecule SMILES: CCC1(O)C2OC1C2=O
Rotational constants A, B, C (GHz): 3.39584, 1.2645, 1.10001
Dipole moment mu (Debye): 3.9751
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0104
HOMO-LUMO gap (Hartree): 0.2449
Electronic spatial extent r2 (Bohr^2): 1129.3115
Zero-point vibrational energy (Hartree): 0.132967
Internal energy at 0 K (Hartree): -458.900533
Internal energy at 298.15 K (Hartree): -458.891849
Enthalpy at 298.15 K (Hartree): -458.890905
Free energy at 298.15 K (Hartree): -458.933756
Heat capacity at 298.15 K (cal/mol K): 32.602
Atomization energy at 0 K (kcal/mol): -1646.5710658201
Atomization energy at 298.15 K (kcal/mol): -1656.2309393661
Atomization enthalpy at 298.15 K (kcal/mol): -1665.713855374
Atomization free energy at 298.15 K (kcal/mol): -1531.0228135781