Molecule SMILES: CC1(CCC1)C2COC2
Rotational constants A, B, C (GHz): 3.08648, 1.11612, 1.10138
Dipole moment mu (Debye): 1.8783
Isotropic polarizability alpha (Bohr^3): 84.4
HOMO energy (Hartree): -0.242
LUMO energy (Hartree): 0.0735
HOMO-LUMO gap (Hartree): 0.3155
Electronic spatial extent r2 (Bohr^2): 1261.912
Zero-point vibrational energy (Hartree): 0.20589
Internal energy at 0 K (Hartree): -388.257907
Internal energy at 298.15 K (Hartree): -388.248682
Enthalpy at 298.15 K (Hartree): -388.247738
Free energy at 298.15 K (Hartree): -388.292407
Heat capacity at 298.15 K (cal/mol K): 34.864
Atomization energy at 0 K (kcal/mol): -2143.1503129701
Atomization energy at 298.15 K (kcal/mol): -2157.8032756291
Atomization enthalpy at 298.15 K (kcal/mol): -2170.844167667
Atomization free energy at 298.15 K (kcal/mol): -1988.8025517491