Molecule SMILES: CCC1C(C)OC11CC1
Rotational constants A, B, C (GHz): 2.24473, 1.34419, 0.98461
Dipole moment mu (Debye): 1.6646
Isotropic polarizability alpha (Bohr^3): 85.86
HOMO energy (Hartree): -0.2209
LUMO energy (Hartree): 0.0797
HOMO-LUMO gap (Hartree): 0.3006
Electronic spatial extent r2 (Bohr^2): 1326.2549
Zero-point vibrational energy (Hartree): 0.204194
Internal energy at 0 K (Hartree): -388.268376
Internal energy at 298.15 K (Hartree): -388.258567
Enthalpy at 298.15 K (Hartree): -388.257623
Free energy at 298.15 K (Hartree): -388.303415
Heat capacity at 298.15 K (cal/mol K): 37.133
Atomization energy at 0 K (kcal/mol): -2149.719704691
Atomization energy at 298.15 K (kcal/mol): -2164.0062020941
Atomization enthalpy at 298.15 K (kcal/mol): -2177.047094132
Atomization free energy at 298.15 K (kcal/mol): -1995.710170821