Molecule SMILES: C1C(=O)CO1
Rotational constants A, B, C (GHz): 12.18264, 4.94228, 3.68162
Dipole moment mu (Debye): 0.8477
Isotropic polarizability alpha (Bohr^3): 35.94
HOMO energy (Hartree): -0.2647
LUMO energy (Hartree): -0.0352
HOMO-LUMO gap (Hartree): 0.2295
Electronic spatial extent r2 (Bohr^2): 344.5473
Zero-point vibrational energy (Hartree): 0.066989
Internal energy at 0 K (Hartree): -267.068488
Internal energy at 298.15 K (Hartree): -267.063976
Enthalpy at 298.15 K (Hartree): -267.063032
Free energy at 298.15 K (Hartree): -267.095887
Heat capacity at 298.15 K (cal/mol K): 15.115
Atomization energy at 0 K (kcal/mol): -877.208636298
Atomization energy at 298.15 K (kcal/mol): -882.376172913
Atomization enthalpy at 298.15 K (kcal/mol): -887.117630917
Atomization free energy at 298.15 K (kcal/mol): -821.512192476