Molecule SMILES: CCC1(CC1)C1OC1
Rotational constants A, B, C (GHz): 3.53982, 1.49317, 1.21953
Dipole moment mu (Debye): 1.6268
Isotropic polarizability alpha (Bohr^3): 74.54
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.3453
Electronic spatial extent r2 (Bohr^2): 1065.2534
Zero-point vibrational energy (Hartree): 0.176234
Internal energy at 0 K (Hartree): -348.968779
Internal energy at 298.15 K (Hartree): -348.960211
Enthalpy at 298.15 K (Hartree): -348.959267
Free energy at 298.15 K (Hartree): -349.002346
Heat capacity at 298.15 K (cal/mol K): 31.949
Atomization energy at 0 K (kcal/mol): -1865.91056168
Atomization energy at 298.15 K (kcal/mol): -1878.3095120111
Atomization enthalpy at 298.15 K (kcal/mol): -1889.572043543
Atomization free energy at 298.15 K (kcal/mol): -1733.475414739