Molecule SMILES: CCC(=O)C1OC1C=O
Rotational constants A, B, C (GHz): 2.97592, 0.94363, 0.83586
Dipole moment mu (Debye): 3.9386
Isotropic polarizability alpha (Bohr^3): 70.84
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0578
HOMO-LUMO gap (Hartree): 0.1996
Electronic spatial extent r2 (Bohr^2): 1424.168
Zero-point vibrational energy (Hartree): 0.131958
Internal energy at 0 K (Hartree): -458.963485
Internal energy at 298.15 K (Hartree): -458.95386
Enthalpy at 298.15 K (Hartree): -458.952916
Free energy at 298.15 K (Hartree): -458.99948
Heat capacity at 298.15 K (cal/mol K): 33.06
Atomization energy at 0 K (kcal/mol): -1686.0740123881
Atomization energy at 298.15 K (kcal/mol): -1695.143399965
Atomization enthalpy at 298.15 K (kcal/mol): -1704.626315973
Atomization free energy at 298.15 K (kcal/mol): -1572.265215094