Molecule SMILES: CCC1(CCC1)OC=O
Rotational constants A, B, C (GHz): 2.15305, 1.2863, 0.96273
Dipole moment mu (Debye): 4.2026
Isotropic polarizability alpha (Bohr^3): 79.29
HOMO energy (Hartree): -0.2681
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2767
Electronic spatial extent r2 (Bohr^2): 1311.987
Zero-point vibrational energy (Hartree): 0.180925
Internal energy at 0 K (Hartree): -424.247428
Internal energy at 298.15 K (Hartree): -424.237813
Enthalpy at 298.15 K (Hartree): -424.236868
Free energy at 298.15 K (Hartree): -424.28204
Heat capacity at 298.15 K (cal/mol K): 35.342
Atomization energy at 0 K (kcal/mol): -2000.2414133101
Atomization energy at 298.15 K (kcal/mol): -2012.8719144621
Atomization enthalpy at 298.15 K (kcal/mol): -2024.7261869811
Atomization free energy at 298.15 K (kcal/mol): -1859.0788711971