Molecule SMILES: CCCC1CO1
Rotational constants A, B, C (GHz): 11.41382, 1.64753, 1.57691
Dipole moment mu (Debye): 1.6966
Isotropic polarizability alpha (Bohr^3): 57.14
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): 0.0961
HOMO-LUMO gap (Hartree): 0.3582
Electronic spatial extent r2 (Bohr^2): 804.8416
Zero-point vibrational energy (Hartree): 0.142296
Internal energy at 0 K (Hartree): -271.616723
Internal energy at 298.15 K (Hartree): -271.60974
Enthalpy at 298.15 K (Hartree): -271.608796
Free energy at 298.15 K (Hartree): -271.64766
Heat capacity at 298.15 K (cal/mol K): 24.439
Atomization energy at 0 K (kcal/mol): -1453.030974986
Atomization energy at 298.15 K (kcal/mol): -1462.869061088
Atomization enthalpy at 298.15 K (kcal/mol): -1471.760863618
Atomization free energy at 298.15 K (kcal/mol): -1350.570677957