Molecule SMILES: COC12CC1(O)CCC2
Rotational constants A, B, C (GHz): 2.45487, 1.5394, 1.15248
Dipole moment mu (Debye): 2.2579
Isotropic polarizability alpha (Bohr^3): 78.2
HOMO energy (Hartree): -0.2322
LUMO energy (Hartree): 0.0828
HOMO-LUMO gap (Hartree): 0.315
Electronic spatial extent r2 (Bohr^2): 1150.7822
Zero-point vibrational energy (Hartree): 0.182115
Internal energy at 0 K (Hartree): -424.215425
Internal energy at 298.15 K (Hartree): -424.206383
Enthalpy at 298.15 K (Hartree): -424.205439
Free energy at 298.15 K (Hartree): -424.248735
Heat capacity at 298.15 K (cal/mol K): 35.01
Atomization energy at 0 K (kcal/mol): -1980.159242783
Atomization energy at 298.15 K (kcal/mol): -1993.149306592
Atomization enthalpy at 298.15 K (kcal/mol): -2005.00420662
Atomization free energy at 298.15 K (kcal/mol): -1838.1796839521