Molecule SMILES: CCC1(CC)COC1C
Rotational constants A, B, C (GHz): 1.84781, 1.32273, 1.13879
Dipole moment mu (Debye): 1.8273
Isotropic polarizability alpha (Bohr^3): 88.01
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0709
HOMO-LUMO gap (Hartree): 0.3096
Electronic spatial extent r2 (Bohr^2): 1326.526
Zero-point vibrational energy (Hartree): 0.227328
Internal energy at 0 K (Hartree): -389.486028
Internal energy at 298.15 K (Hartree): -389.475296
Enthalpy at 298.15 K (Hartree): -389.474352
Free energy at 298.15 K (Hartree): -389.521753
Heat capacity at 298.15 K (cal/mol K): 39.83
Atomization energy at 0 K (kcal/mol): -2285.955673645
Atomization energy at 298.15 K (kcal/mol): -2301.4400857291
Atomization enthalpy at 298.15 K (kcal/mol): -2315.666969777
Atomization free energy at 298.15 K (kcal/mol): -2119.0056491771