Molecule SMILES: CC1CCC(C1)OC=O
Rotational constants A, B, C (GHz): 3.55094, 0.85474, 0.76745
Dipole moment mu (Debye): 4.0455
Isotropic polarizability alpha (Bohr^3): 80.58
HOMO energy (Hartree): -0.2735
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.286
Electronic spatial extent r2 (Bohr^2): 1542.947
Zero-point vibrational energy (Hartree): 0.182387
Internal energy at 0 K (Hartree): -424.274185
Internal energy at 298.15 K (Hartree): -424.264806
Enthalpy at 298.15 K (Hartree): -424.263862
Free energy at 298.15 K (Hartree): -424.310048
Heat capacity at 298.15 K (cal/mol K): 33.942
Atomization energy at 0 K (kcal/mol): -2017.0316716231
Atomization energy at 298.15 K (kcal/mol): -2029.8102648991
Atomization enthalpy at 298.15 K (kcal/mol): -2041.6651649271
Atomization free energy at 298.15 K (kcal/mol): -1876.6541432691