Molecule SMILES: OC12C3COC(C13)C2=O
Rotational constants A, B, C (GHz): 2.71835, 1.88662, 1.37858
Dipole moment mu (Debye): 2.97
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 916.1329
Zero-point vibrational energy (Hartree): 0.113012
Internal energy at 0 K (Hartree): -457.7445
Internal energy at 298.15 K (Hartree): -457.737459
Enthalpy at 298.15 K (Hartree): -457.736515
Free energy at 298.15 K (Hartree): -457.775856
Heat capacity at 298.15 K (cal/mol K): 27.549
Atomization energy at 0 K (kcal/mol): -1549.0015739371
Atomization energy at 298.15 K (kcal/mol): -1557.915339282
Atomization enthalpy at 298.15 K (kcal/mol): -1566.2122632801
Atomization free energy at 298.15 K (kcal/mol): -1445.652724164