Molecule SMILES: CC1(O)CCC11CCO1
Rotational constants A, B, C (GHz): 2.44783, 1.49064, 1.37441
Dipole moment mu (Debye): 2.4374
Isotropic polarizability alpha (Bohr^3): 78.29
HOMO energy (Hartree): -0.2309
LUMO energy (Hartree): 0.0672
HOMO-LUMO gap (Hartree): 0.2981
Electronic spatial extent r2 (Bohr^2): 1090.8924
Zero-point vibrational energy (Hartree): 0.180828
Internal energy at 0 K (Hartree): -424.198803
Internal energy at 298.15 K (Hartree): -424.189584
Enthalpy at 298.15 K (Hartree): -424.18864
Free energy at 298.15 K (Hartree): -424.232538
Heat capacity at 298.15 K (cal/mol K): 35.368
Atomization energy at 0 K (kcal/mol): -1969.7287881851
Atomization energy at 298.15 K (kcal/mol): -1982.6077829011
Atomization enthalpy at 298.15 K (kcal/mol): -1994.462682929
Atomization free energy at 298.15 K (kcal/mol): -1828.0159206791