Molecule SMILES: CCC1(CCCC1)O
Rotational constants A, B, C (GHz): 3.63689, 1.42497, 1.35482
Dipole moment mu (Debye): 1.3079
Isotropic polarizability alpha (Bohr^3): 77.22
HOMO energy (Hartree): -0.2581
LUMO energy (Hartree): 0.0681
HOMO-LUMO gap (Hartree): 0.3261
Electronic spatial extent r2 (Bohr^2): 1063.676
Zero-point vibrational energy (Hartree): 0.200803
Internal energy at 0 K (Hartree): -350.229944
Internal energy at 298.15 K (Hartree): -350.221092
Enthalpy at 298.15 K (Hartree): -350.220148
Free energy at 298.15 K (Hartree): -350.263489
Heat capacity at 298.15 K (cal/mol K): 33.873
Atomization energy at 0 K (kcal/mol): -2029.451329751
Atomization energy at 298.15 K (kcal/mol): -2043.449173014
Atomization enthalpy at 298.15 K (kcal/mol): -2055.897696556
Atomization free energy at 298.15 K (kcal/mol): -1883.63141584