Molecule SMILES: CCCC1(CC1)OC
Rotational constants A, B, C (GHz): 2.87911, 1.34193, 1.06742
Dipole moment mu (Debye): 0.9995
Isotropic polarizability alpha (Bohr^3): 78.54
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): 0.083
HOMO-LUMO gap (Hartree): 0.3277
Electronic spatial extent r2 (Bohr^2): 1229.7404
Zero-point vibrational energy (Hartree): 0.198292
Internal energy at 0 K (Hartree): -350.188404
Internal energy at 298.15 K (Hartree): -350.178704
Enthalpy at 298.15 K (Hartree): -350.17776
Free energy at 298.15 K (Hartree): -350.223009
Heat capacity at 298.15 K (cal/mol K): 35.397
Atomization energy at 0 K (kcal/mol): -2003.384605891
Atomization energy at 298.15 K (kcal/mol): -2016.8503215221
Atomization enthalpy at 298.15 K (kcal/mol): -2029.298845064
Atomization free energy at 298.15 K (kcal/mol): -1858.22985152