Molecule SMILES: CC1OC2CCC12
Rotational constants A, B, C (GHz): 4.57025, 2.5953, 2.16176
Dipole moment mu (Debye): 1.6405
Isotropic polarizability alpha (Bohr^3): 63.39
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0824
HOMO-LUMO gap (Hartree): 0.3186
Electronic spatial extent r2 (Bohr^2): 685.2513
Zero-point vibrational energy (Hartree): 0.149145
Internal energy at 0 K (Hartree): -309.689111
Internal energy at 298.15 K (Hartree): -309.682621
Enthalpy at 298.15 K (Hartree): -309.681677
Free energy at 298.15 K (Hartree): -309.719443
Heat capacity at 298.15 K (cal/mol K): 24.932
Atomization energy at 0 K (kcal/mol): -1594.60704553
Atomization energy at 298.15 K (kcal/mol): -1605.643673822
Atomization enthalpy at 298.15 K (kcal/mol): -1615.127844848
Atomization free energy at 298.15 K (kcal/mol): -1482.639987151