Molecule SMILES: O=C1CC2CC2OC1=O
Rotational constants A, B, C (GHz): 2.64892, 1.75475, 1.22855
Dipole moment mu (Debye): 5.4919
Isotropic polarizability alpha (Bohr^3): 65.44
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.076
HOMO-LUMO gap (Hartree): 0.1815
Electronic spatial extent r2 (Bohr^2): 985.7697
Zero-point vibrational energy (Hartree): 0.112874
Internal energy at 0 K (Hartree): -457.789043
Internal energy at 298.15 K (Hartree): -457.781714
Enthalpy at 298.15 K (Hartree): -457.780769
Free energy at 298.15 K (Hartree): -457.821265
Heat capacity at 298.15 K (cal/mol K): 27.726
Atomization energy at 0 K (kcal/mol): -1576.9527073241
Atomization energy at 298.15 K (kcal/mol): -1585.6857500771
Atomization enthalpy at 298.15 K (kcal/mol): -1593.9820465661
Atomization free energy at 298.15 K (kcal/mol): -1474.147280345