Molecule SMILES: CCCC1(CC1)O
Rotational constants A, B, C (GHz): 5.22653, 1.45027, 1.32895
Dipole moment mu (Debye): 1.4016
Isotropic polarizability alpha (Bohr^3): 67.63
HOMO energy (Hartree): -0.2519
LUMO energy (Hartree): 0.0746
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 990.4803
Zero-point vibrational energy (Hartree): 0.170209
Internal energy at 0 K (Hartree): -310.910278
Internal energy at 298.15 K (Hartree): -310.901941
Enthalpy at 298.15 K (Hartree): -310.900997
Free energy at 298.15 K (Hartree): -310.94275
Heat capacity at 298.15 K (cal/mol K): 30.904
Atomization energy at 0 K (kcal/mol): -1733.048708619
Atomization energy at 298.15 K (kcal/mol): -1744.7034332761
Atomization enthalpy at 298.15 K (kcal/mol): -1755.373596312
Atomization free energy at 298.15 K (kcal/mol): -1609.053557728