Molecule SMILES: O=CC(C=O)C1CCO1
Rotational constants A, B, C (GHz): 2.18008, 1.37576, 1.00026
Dipole moment mu (Debye): 1.5111
Isotropic polarizability alpha (Bohr^3): 69.17
HOMO energy (Hartree): -0.2543
LUMO energy (Hartree): -0.0542
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 1200.1981
Zero-point vibrational energy (Hartree): 0.133084
Internal energy at 0 K (Hartree): -458.949459
Internal energy at 298.15 K (Hartree): -458.940188
Enthalpy at 298.15 K (Hartree): -458.939244
Free energy at 298.15 K (Hartree): -458.985931
Heat capacity at 298.15 K (cal/mol K): 31.297
Atomization energy at 0 K (kcal/mol): -1677.2725711541
Atomization energy at 298.15 K (kcal/mol): -1686.564096917
Atomization enthalpy at 298.15 K (kcal/mol): -1696.047012925
Atomization free energy at 298.15 K (kcal/mol): -1563.763095653