Molecule SMILES: CC1(CCCC(=O)O1)C
Rotational constants A, B, C (GHz): 2.35027, 1.4572, 1.14597
Dipole moment mu (Debye): 4.4529
Isotropic polarizability alpha (Bohr^3): 78.83
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0193
HOMO-LUMO gap (Hartree): 0.2723
Electronic spatial extent r2 (Bohr^2): 1176.6677
Zero-point vibrational energy (Hartree): 0.182139
Internal energy at 0 K (Hartree): -424.289843
Internal energy at 298.15 K (Hartree): -424.280728
Enthalpy at 298.15 K (Hartree): -424.279783
Free energy at 298.15 K (Hartree): -424.323609
Heat capacity at 298.15 K (cal/mol K): 35.036
Atomization energy at 0 K (kcal/mol): -2026.8572075451
Atomization energy at 298.15 K (kcal/mol): -2039.8014631971
Atomization enthalpy at 298.15 K (kcal/mol): -2051.6557357161
Atomization free energy at 298.15 K (kcal/mol): -1885.1637928181