Molecule SMILES: CC1OC2(C)CCCC12
Rotational constants A, B, C (GHz): 2.16231, 1.76626, 1.28183
Dipole moment mu (Debye): 1.5118
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): 0.0816
HOMO-LUMO gap (Hartree): 0.319
Electronic spatial extent r2 (Bohr^2): 1127.4736
Zero-point vibrational energy (Hartree): 0.206606
Internal energy at 0 K (Hartree): -388.309999
Internal energy at 298.15 K (Hartree): -388.301236
Enthalpy at 298.15 K (Hartree): -388.300291
Free energy at 298.15 K (Hartree): -388.342715
Heat capacity at 298.15 K (cal/mol K): 35.06
Atomization energy at 0 K (kcal/mol): -2175.8385117981
Atomization energy at 298.15 K (kcal/mol): -2190.781383615
Atomization enthalpy at 298.15 K (kcal/mol): -2203.821648144
Atomization free energy at 298.15 K (kcal/mol): -2020.371274521