Molecule SMILES: C1CC23C1CC1C2OC31
Rotational constants A, B, C (GHz): 3.00128, 1.93169, 1.43148
Dipole moment mu (Debye): 2.1304
Isotropic polarizability alpha (Bohr^3): 78.74
HOMO energy (Hartree): -0.2227
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.296
Electronic spatial extent r2 (Bohr^2): 939.9331
Zero-point vibrational energy (Hartree): 0.161396
Internal energy at 0 K (Hartree): -385.795327
Internal energy at 298.15 K (Hartree): -385.788879
Enthalpy at 298.15 K (Hartree): -385.787935
Free energy at 298.15 K (Hartree): -385.825766
Heat capacity at 298.15 K (cal/mol K): 27.785
Atomization energy at 0 K (kcal/mol): -1853.5624395781
Atomization energy at 298.15 K (kcal/mol): -1866.4037837541
Atomization enthalpy at 298.15 K (kcal/mol): -1877.072691772
Atomization free energy at 298.15 K (kcal/mol): -1723.4082878521