Molecule SMILES: OCC12CC1C(=O)C=C2
Rotational constants A, B, C (GHz): 4.05622, 1.12007, 1.0011
Dipole moment mu (Debye): 3.9845
Isotropic polarizability alpha (Bohr^3): 75.02
HOMO energy (Hartree): -0.2374
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.1883
Electronic spatial extent r2 (Bohr^2): 1182.0525
Zero-point vibrational energy (Hartree): 0.136219
Internal energy at 0 K (Hartree): -421.837483
Internal energy at 298.15 K (Hartree): -421.829421
Enthalpy at 298.15 K (Hartree): -421.828477
Free energy at 298.15 K (Hartree): -421.870213
Heat capacity at 298.15 K (cal/mol K): 30.628
Atomization energy at 0 K (kcal/mol): -1743.6824761331
Atomization energy at 298.15 K (kcal/mol): -1753.7332877861
Atomization enthalpy at 298.15 K (kcal/mol): -1763.216203794
Atomization free energy at 298.15 K (kcal/mol): -1628.080885626