Molecule SMILES: CC1OC2CC12
Rotational constants A, B, C (GHz): 6.83781, 3.52199, 3.0011
Dipole moment mu (Debye): 1.6252
Isotropic polarizability alpha (Bohr^3): 52.69
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3204
Electronic spatial extent r2 (Bohr^2): 503.2217
Zero-point vibrational energy (Hartree): 0.11981
Internal energy at 0 K (Hartree): -270.389386
Internal energy at 298.15 K (Hartree): -270.383858
Enthalpy at 298.15 K (Hartree): -270.382914
Free energy at 298.15 K (Hartree): -270.417957
Heat capacity at 298.15 K (cal/mol K): 21.073
Atomization energy at 0 K (kcal/mol): -1310.717581367
Atomization energy at 298.15 K (kcal/mol): -1319.691587576
Atomization enthalpy at 298.15 K (kcal/mol): -1327.397398096
Atomization free energy at 298.15 K (kcal/mol): -1220.143559816