Molecule SMILES: CC1(C)OC2CCC12O
Rotational constants A, B, C (GHz): 2.31382, 1.64475, 1.42228
Dipole moment mu (Debye): 2.1768
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): 0.0629
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 1062.0069
Zero-point vibrational energy (Hartree): 0.18041
Internal energy at 0 K (Hartree): -424.20425
Internal energy at 298.15 K (Hartree): -424.19504
Enthalpy at 298.15 K (Hartree): -424.194096
Free energy at 298.15 K (Hartree): -424.237517
Heat capacity at 298.15 K (cal/mol K): 36.063
Atomization energy at 0 K (kcal/mol): -1973.1468297081
Atomization energy at 298.15 K (kcal/mol): -1986.031472005
Atomization enthalpy at 298.15 K (kcal/mol): -1997.886372033
Atomization free energy at 298.15 K (kcal/mol): -1831.1402879901