Molecule SMILES: CC1=C(C=O)C2OC2C1
Rotational constants A, B, C (GHz): 2.21927, 1.6684, 1.0283
Dipole moment mu (Debye): 4.5437
Isotropic polarizability alpha (Bohr^3): 77.45
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): -0.0607
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1144.486
Zero-point vibrational energy (Hartree): 0.134956
Internal energy at 0 K (Hartree): -421.835666
Internal energy at 298.15 K (Hartree): -421.827472
Enthalpy at 298.15 K (Hartree): -421.826528
Free energy at 298.15 K (Hartree): -421.868549
Heat capacity at 298.15 K (cal/mol K): 30.42
Atomization energy at 0 K (kcal/mol): -1742.5422922801
Atomization energy at 298.15 K (kcal/mol): -1752.510272745
Atomization enthalpy at 298.15 K (kcal/mol): -1761.9931887531
Atomization free energy at 298.15 K (kcal/mol): -1627.03671065