Molecule SMILES: CC12OC3CC1C2C3
Rotational constants A, B, C (GHz): 3.72357, 2.17401, 2.15651
Dipole moment mu (Debye): 1.2828
Isotropic polarizability alpha (Bohr^3): 69.92
HOMO energy (Hartree): -0.2265
LUMO energy (Hartree): 0.0967
HOMO-LUMO gap (Hartree): 0.3232
Electronic spatial extent r2 (Bohr^2): 762.942
Zero-point vibrational energy (Hartree): 0.156451
Internal energy at 0 K (Hartree): -347.81453
Internal energy at 298.15 K (Hartree): -347.808267
Enthalpy at 298.15 K (Hartree): -347.807323
Free energy at 298.15 K (Hartree): -347.844442
Heat capacity at 298.15 K (cal/mol K): 26.126
Atomization energy at 0 K (kcal/mol): -1769.460545853
Atomization energy at 298.15 K (kcal/mol): -1781.528798941
Atomization enthalpy at 298.15 K (kcal/mol): -1791.605338463
Atomization free energy at 298.15 K (kcal/mol): -1648.102815289