Molecule SMILES: CC1(OC1CO)C=O
Rotational constants A, B, C (GHz): 4.81161, 1.12108, 1.04415
Dipole moment mu (Debye): 1.4316
Isotropic polarizability alpha (Bohr^3): 62.83
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): -0.0399
HOMO-LUMO gap (Hartree): 0.2207
Electronic spatial extent r2 (Bohr^2): 1127.3342
Zero-point vibrational energy (Hartree): 0.127197
Internal energy at 0 K (Hartree): -420.861868
Internal energy at 298.15 K (Hartree): -420.852951
Enthalpy at 298.15 K (Hartree): -420.852007
Free energy at 298.15 K (Hartree): -420.895976
Heat capacity at 298.15 K (cal/mol K): 30.913
Atomization energy at 0 K (kcal/mol): -1526.1564812831
Atomization energy at 298.15 K (kcal/mol): -1534.7809649791
Atomization enthalpy at 298.15 K (kcal/mol): -1543.671512491
Atomization free energy at 298.15 K (kcal/mol): -1420.2906929111