Molecule SMILES: C1C(CO1)COCC=O
Rotational constants A, B, C (GHz): 6.30416, 0.57219, 0.54901
Dipole moment mu (Debye): 2.0572
Isotropic polarizability alpha (Bohr^3): 73.2
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0319
HOMO-LUMO gap (Hartree): 0.2197
Electronic spatial extent r2 (Bohr^2): 1945.9817
Zero-point vibrational energy (Hartree): 0.156571
Internal energy at 0 K (Hartree): -460.12823
Internal energy at 298.15 K (Hartree): -460.118418
Enthalpy at 298.15 K (Hartree): -460.117473
Free energy at 298.15 K (Hartree): -460.165469
Heat capacity at 298.15 K (cal/mol K): 32.626
Atomization energy at 0 K (kcal/mol): -1789.1103626791
Atomization energy at 298.15 K (kcal/mol): -1799.839511561
Atomization enthalpy at 298.15 K (kcal/mol): -1810.50779207
Atomization free energy at 298.15 K (kcal/mol): -1662.711224809