Molecule SMILES: OC12C3C1C1(O)CC3C21
Rotational constants A, B, C (GHz): 2.99057, 1.75465, 1.39978
Dipole moment mu (Debye): 2.4799
Isotropic polarizability alpha (Bohr^3): 71.02
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.2973
Electronic spatial extent r2 (Bohr^2): 940.2567
Zero-point vibrational energy (Hartree): 0.135948
Internal energy at 0 K (Hartree): -421.742545
Internal energy at 298.15 K (Hartree): -421.735504
Enthalpy at 298.15 K (Hartree): -421.734559
Free energy at 298.15 K (Hartree): -421.773376
Heat capacity at 298.15 K (cal/mol K): 29.683
Atomization energy at 0 K (kcal/mol): -1684.1080266911
Atomization energy at 298.15 K (kcal/mol): -1694.799525033
Atomization enthalpy at 298.15 K (kcal/mol): -1704.281813532
Atomization free energy at 298.15 K (kcal/mol): -1567.3147965931