Molecule SMILES: CC1(C)OC1C1CCC1
Rotational constants A, B, C (GHz): 3.51133, 0.89816, 0.8562
Dipole moment mu (Debye): 1.7633
Isotropic polarizability alpha (Bohr^3): 86.97
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.0846
HOMO-LUMO gap (Hartree): 0.3372
Electronic spatial extent r2 (Bohr^2): 1508.5908
Zero-point vibrational energy (Hartree): 0.204211
Internal energy at 0 K (Hartree): -388.274278
Internal energy at 298.15 K (Hartree): -388.264424
Enthalpy at 298.15 K (Hartree): -388.263479
Free energy at 298.15 K (Hartree): -388.309397
Heat capacity at 298.15 K (cal/mol K): 36.889
Atomization energy at 0 K (kcal/mol): -2153.423262809
Atomization energy at 298.15 K (kcal/mol): -2167.681522307
Atomization enthalpy at 298.15 K (kcal/mol): -2180.721786836
Atomization free energy at 298.15 K (kcal/mol): -1999.463929659