Molecule SMILES: COCC1CCCC1
Rotational constants A, B, C (GHz): 5.29782, 1.01366, 0.9012
Dipole moment mu (Debye): 0.8959
Isotropic polarizability alpha (Bohr^3): 78.97
HOMO energy (Hartree): -0.2498
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3356
Electronic spatial extent r2 (Bohr^2): 1353.4377
Zero-point vibrational energy (Hartree): 0.201259
Internal energy at 0 K (Hartree): -350.213891
Internal energy at 298.15 K (Hartree): -350.204926
Enthalpy at 298.15 K (Hartree): -350.203982
Free energy at 298.15 K (Hartree): -350.248842
Heat capacity at 298.15 K (cal/mol K): 32.21
Atomization energy at 0 K (kcal/mol): -2019.377927774
Atomization energy at 298.15 K (kcal/mol): -2033.30486252
Atomization enthalpy at 298.15 K (kcal/mol): -2045.753386062
Atomization free energy at 298.15 K (kcal/mol): -1874.440291517