Molecule SMILES: CC1(CCCC1)OC=O
Rotational constants A, B, C (GHz): 2.40477, 1.25391, 1.07483
Dipole moment mu (Debye): 4.229
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.267
LUMO energy (Hartree): 0.0103
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1243.0606
Zero-point vibrational energy (Hartree): 0.182094
Internal energy at 0 K (Hartree): -424.273304
Internal energy at 298.15 K (Hartree): -424.263901
Enthalpy at 298.15 K (Hartree): -424.262957
Free energy at 298.15 K (Hartree): -424.308278
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -2016.4788361941
Atomization energy at 298.15 K (kcal/mol): -2029.2423692541
Atomization enthalpy at 298.15 K (kcal/mol): -2041.097269282
Atomization free energy at 298.15 K (kcal/mol): -1875.543452339