Molecule SMILES: COCC12CC(C1)CC2
Rotational constants A, B, C (GHz): 3.83535, 0.99095, 0.94068
Dipole moment mu (Debye): 0.9448
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0864
HOMO-LUMO gap (Hartree): 0.337
Electronic spatial extent r2 (Bohr^2): 1386.7099
Zero-point vibrational energy (Hartree): 0.207292
Internal energy at 0 K (Hartree): -388.275112
Internal energy at 298.15 K (Hartree): -388.266382
Enthalpy at 298.15 K (Hartree): -388.265438
Free energy at 298.15 K (Hartree): -388.308788
Heat capacity at 298.15 K (cal/mol K): 33.823
Atomization energy at 0 K (kcal/mol): -2153.946605315
Atomization energy at 298.15 K (kcal/mol): -2168.9101849291
Atomization enthalpy at 298.15 K (kcal/mol): -2181.951076967
Atomization free energy at 298.15 K (kcal/mol): -1999.081776678