Molecule SMILES: C1CC2CC1OCO2
Rotational constants A, B, C (GHz): 2.93934, 2.6176, 2.15721
Dipole moment mu (Debye): 1.8867
Isotropic polarizability alpha (Bohr^3): 65.54
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0768
HOMO-LUMO gap (Hartree): 0.3301
Electronic spatial extent r2 (Bohr^2): 742.46
Zero-point vibrational energy (Hartree): 0.157919
Internal energy at 0 K (Hartree): -384.953126
Internal energy at 298.15 K (Hartree): -384.947112
Enthalpy at 298.15 K (Hartree): -384.946168
Free energy at 298.15 K (Hartree): -384.982857
Heat capacity at 298.15 K (cal/mol K): 25.198
Atomization energy at 0 K (kcal/mol): -1719.7549304541
Atomization energy at 298.15 K (kcal/mol): -1731.9788057741
Atomization enthalpy at 298.15 K (kcal/mol): -1742.055345296
Atomization free energy at 298.15 K (kcal/mol): -1598.0275970891