Molecule SMILES: COCC1(CC=O)CO1
Rotational constants A, B, C (GHz): 1.74522, 1.31667, 0.84467
Dipole moment mu (Debye): 2.6631
Isotropic polarizability alpha (Bohr^3): 72.86
HOMO energy (Hartree): -0.2494
LUMO energy (Hartree): -0.0258
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 1397.3751
Zero-point vibrational energy (Hartree): 0.155388
Internal energy at 0 K (Hartree): -460.133165
Internal energy at 298.15 K (Hartree): -460.123018
Enthalpy at 298.15 K (Hartree): -460.122073
Free energy at 298.15 K (Hartree): -460.170012
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -1792.2071195941
Atomization energy at 298.15 K (kcal/mol): -1802.7260529611
Atomization enthalpy at 298.15 K (kcal/mol): -1813.3943334701
Atomization free energy at 298.15 K (kcal/mol): -1665.561998196