Molecule SMILES: O=C1COCC2CC1C2
Rotational constants A, B, C (GHz): 2.50949, 1.77724, 1.28714
Dipole moment mu (Debye): 3.2306
Isotropic polarizability alpha (Bohr^3): 74.79
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): -0.0168
HOMO-LUMO gap (Hartree): 0.2142
Electronic spatial extent r2 (Bohr^2): 1017.9799
Zero-point vibrational energy (Hartree): 0.161599
Internal energy at 0 K (Hartree): -423.030367
Internal energy at 298.15 K (Hartree): -423.022991
Enthalpy at 298.15 K (Hartree): -423.022047
Free energy at 298.15 K (Hartree): -423.062143
Heat capacity at 298.15 K (cal/mol K): 29.486
Atomization energy at 0 K (kcal/mol): -1864.3763021751
Atomization energy at 298.15 K (kcal/mol): -1876.63469049
Atomization enthalpy at 298.15 K (kcal/mol): -1887.303598508
Atomization free energy at 298.15 K (kcal/mol): -1734.80510631