Molecule SMILES: OC12C3C1C1CC3C2C1
Rotational constants A, B, C (GHz): 3.24424, 1.80645, 1.65625
Dipole moment mu (Debye): 1.2696
Isotropic polarizability alpha (Bohr^3): 76.63
HOMO energy (Hartree): -0.2359
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3105
Electronic spatial extent r2 (Bohr^2): 893.8884
Zero-point vibrational energy (Hartree): 0.162618
Internal energy at 0 K (Hartree): -385.870455
Internal energy at 298.15 K (Hartree): -385.864105
Enthalpy at 298.15 K (Hartree): -385.863161
Free energy at 298.15 K (Hartree): -385.900624
Heat capacity at 298.15 K (cal/mol K): 28.042
Atomization energy at 0 K (kcal/mol): -1900.70593573
Atomization energy at 298.15 K (kcal/mol): -1913.608775788
Atomization enthalpy at 298.15 K (kcal/mol): -1924.277683806
Atomization free energy at 298.15 K (kcal/mol): -1770.3823565741