Molecule SMILES: O=C1CC2OC1C21CO1
Rotational constants A, B, C (GHz): 3.0247, 1.56354, 1.38375
Dipole moment mu (Debye): 3.1609
Isotropic polarizability alpha (Bohr^3): 65.07
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0271
HOMO-LUMO gap (Hartree): 0.2122
Electronic spatial extent r2 (Bohr^2): 951.4838
Zero-point vibrational energy (Hartree): 0.112389
Internal energy at 0 K (Hartree): -457.719254
Internal energy at 298.15 K (Hartree): -457.712366
Enthalpy at 298.15 K (Hartree): -457.711421
Free energy at 298.15 K (Hartree): -457.750637
Heat capacity at 298.15 K (cal/mol K): 26.933
Atomization energy at 0 K (kcal/mol): -1533.1594817231
Atomization energy at 298.15 K (kcal/mol): -1542.169255945
Atomization enthalpy at 298.15 K (kcal/mol): -1550.465552434
Atomization free energy at 298.15 K (kcal/mol): -1429.827574693