Molecule SMILES: CCC1CC2OC12
Rotational constants A, B, C (GHz): 5.98608, 1.85041, 1.67139
Dipole moment mu (Debye): 1.762
Isotropic polarizability alpha (Bohr^3): 63.49
HOMO energy (Hartree): -0.2495
LUMO energy (Hartree): 0.0885
HOMO-LUMO gap (Hartree): 0.338
Electronic spatial extent r2 (Bohr^2): 801.7565
Zero-point vibrational energy (Hartree): 0.14824
Internal energy at 0 K (Hartree): -309.682445
Internal energy at 298.15 K (Hartree): -309.675545
Enthalpy at 298.15 K (Hartree): -309.674601
Free energy at 298.15 K (Hartree): -309.713276
Heat capacity at 298.15 K (cal/mol K): 25.884
Atomization energy at 0 K (kcal/mol): -1590.424070536
Atomization energy at 298.15 K (kcal/mol): -1601.2034201381
Atomization enthalpy at 298.15 K (kcal/mol): -1610.687591164
Atomization free energy at 298.15 K (kcal/mol): -1478.7701391481