Molecule SMILES: O=CC1CO1
Rotational constants A, B, C (GHz): 18.45912, 3.25271, 3.1231
Dipole moment mu (Debye): 2.3951
Isotropic polarizability alpha (Bohr^3): 36.8
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0418
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 402.0419
Zero-point vibrational energy (Hartree): 0.066465
Internal energy at 0 K (Hartree): -267.060326
Internal energy at 298.15 K (Hartree): -267.055484
Enthalpy at 298.15 K (Hartree): -267.05454
Free energy at 298.15 K (Hartree): -267.088115
Heat capacity at 298.15 K (cal/mol K): 15.818
Atomization energy at 0 K (kcal/mol): -872.08690784
Atomization energy at 298.15 K (kcal/mol): -877.047366485
Atomization enthalpy at 298.15 K (kcal/mol): -881.788824489
Atomization free energy at 298.15 K (kcal/mol): -816.635192528