Molecule SMILES: C(COC=O)C=O
Rotational constants A, B, C (GHz): 12.14742, 0.93806, 0.91634
Dipole moment mu (Debye): 2.2795
Isotropic polarizability alpha (Bohr^3): 53.02
HOMO energy (Hartree): -0.2693
LUMO energy (Hartree): -0.0434
HOMO-LUMO gap (Hartree): 0.2258
Electronic spatial extent r2 (Bohr^2): 1159.1455
Zero-point vibrational energy (Hartree): 0.099152
Internal energy at 0 K (Hartree): -381.615289
Internal energy at 298.15 K (Hartree): -381.607503
Enthalpy at 298.15 K (Hartree): -381.606559
Free energy at 298.15 K (Hartree): -381.649085
Heat capacity at 298.15 K (cal/mol K): 24.716
Atomization energy at 0 K (kcal/mol): -1275.6166104341
Atomization energy at 298.15 K (kcal/mol): -1282.2845210681
Atomization enthalpy at 298.15 K (kcal/mol): -1289.396708074
Atomization free energy at 298.15 K (kcal/mol): -1192.0531194311