Molecule SMILES: CCCC1(CCCC1)O
Rotational constants A, B, C (GHz): 3.38051, 0.86389, 0.84814
Dipole moment mu (Debye): 1.3286
Isotropic polarizability alpha (Bohr^3): 88.64
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): 0.0706
HOMO-LUMO gap (Hartree): 0.3283
Electronic spatial extent r2 (Bohr^2): 1567.9836
Zero-point vibrational energy (Hartree): 0.229232
Internal energy at 0 K (Hartree): -389.518273
Internal energy at 298.15 K (Hartree): -389.508077
Enthalpy at 298.15 K (Hartree): -389.507133
Free energy at 298.15 K (Hartree): -389.553683
Heat capacity at 298.15 K (cal/mol K): 38.757
Atomization energy at 0 K (kcal/mol): -2306.1897013501
Atomization energy at 298.15 K (kcal/mol): -2322.0104582581
Atomization enthalpy at 298.15 K (kcal/mol): -2336.237342306
Atomization free energy at 298.15 K (kcal/mol): -2139.042011547