Molecule SMILES: O=C1COC2CC2C1=O
Rotational constants A, B, C (GHz): 2.54483, 1.79985, 1.15883
Dipole moment mu (Debye): 4.2681
Isotropic polarizability alpha (Bohr^3): 66.79
HOMO energy (Hartree): -0.2403
LUMO energy (Hartree): -0.0879
HOMO-LUMO gap (Hartree): 0.1524
Electronic spatial extent r2 (Bohr^2): 1007.6067
Zero-point vibrational energy (Hartree): 0.112377
Internal energy at 0 K (Hartree): -457.763801
Internal energy at 298.15 K (Hartree): -457.756334
Enthalpy at 298.15 K (Hartree): -457.75539
Free energy at 298.15 K (Hartree): -457.796419
Heat capacity at 298.15 K (cal/mol K): 27.996
Atomization energy at 0 K (kcal/mol): -1561.1131251461
Atomization energy at 298.15 K (kcal/mol): -1569.759571657
Atomization enthalpy at 298.15 K (kcal/mol): -1578.056495655
Atomization free energy at 298.15 K (kcal/mol): -1458.5561917311