Molecule SMILES: CCC1=C(C)COC1C
Rotational constants A, B, C (GHz): 1.78033, 1.58525, 0.96783
Dipole moment mu (Debye): 1.8094
Isotropic polarizability alpha (Bohr^3): 89.79
HOMO energy (Hartree): -0.2189
LUMO energy (Hartree): 0.0277
HOMO-LUMO gap (Hartree): 0.2466
Electronic spatial extent r2 (Bohr^2): 1344.6708
Zero-point vibrational energy (Hartree): 0.204227
Internal energy at 0 K (Hartree): -388.316007
Internal energy at 298.15 K (Hartree): -388.305621
Enthalpy at 298.15 K (Hartree): -388.304677
Free energy at 298.15 K (Hartree): -388.351721
Heat capacity at 298.15 K (cal/mol K): 37.754
Atomization energy at 0 K (kcal/mol): -2179.6085858701
Atomization energy at 298.15 K (kcal/mol): -2193.5330105801
Atomization enthalpy at 298.15 K (kcal/mol): -2206.573902618
Atomization free energy at 298.15 K (kcal/mol): -2026.0226205751