Molecule SMILES: COCC(C=O)C=O
Rotational constants A, B, C (GHz): 2.64709, 1.36047, 0.93893
Dipole moment mu (Debye): 2.4192
Isotropic polarizability alpha (Bohr^3): 63.35
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): -0.0506
HOMO-LUMO gap (Hartree): 0.2071
Electronic spatial extent r2 (Bohr^2): 1197.5978
Zero-point vibrational energy (Hartree): 0.126301
Internal energy at 0 K (Hartree): -420.876647
Internal energy at 298.15 K (Hartree): -420.867301
Enthalpy at 298.15 K (Hartree): -420.866357
Free energy at 298.15 K (Hartree): -420.91201
Heat capacity at 298.15 K (cal/mol K): 30.537
Atomization energy at 0 K (kcal/mol): -1535.4304367941
Atomization energy at 298.15 K (kcal/mol): -1543.7857191291
Atomization enthalpy at 298.15 K (kcal/mol): -1552.676266641
Atomization free energy at 298.15 K (kcal/mol): -1430.3521722171