Molecule SMILES: OC12C3OC3C1CC2=O
Rotational constants A, B, C (GHz): 2.7178, 1.75494, 1.43342
Dipole moment mu (Debye): 2.5564
Isotropic polarizability alpha (Bohr^3): 64.55
HOMO energy (Hartree): -0.2434
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2086
Electronic spatial extent r2 (Bohr^2): 919.9199
Zero-point vibrational energy (Hartree): 0.110652
Internal energy at 0 K (Hartree): -457.706005
Internal energy at 298.15 K (Hartree): -457.698465
Enthalpy at 298.15 K (Hartree): -457.69752
Free energy at 298.15 K (Hartree): -457.738085
Heat capacity at 298.15 K (cal/mol K): 28.914
Atomization energy at 0 K (kcal/mol): -1524.8456149821
Atomization energy at 298.15 K (kcal/mol): -1533.446253336
Atomization enthalpy at 298.15 K (kcal/mol): -1541.742549825
Atomization free energy at 298.15 K (kcal/mol): -1421.951081725