Molecule SMILES: CC12CCCC1O2
Rotational constants A, B, C (GHz): 4.69754, 2.59769, 2.09722
Dipole moment mu (Debye): 1.7965
Isotropic polarizability alpha (Bohr^3): 63.26
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): 0.093
HOMO-LUMO gap (Hartree): 0.3443
Electronic spatial extent r2 (Bohr^2): 692.2034
Zero-point vibrational energy (Hartree): 0.149407
Internal energy at 0 K (Hartree): -309.728265
Internal energy at 298.15 K (Hartree): -309.721728
Enthalpy at 298.15 K (Hartree): -309.720784
Free energy at 298.15 K (Hartree): -309.758217
Heat capacity at 298.15 K (cal/mol K): 25.462
Atomization energy at 0 K (kcal/mol): -1619.1765329161
Atomization energy at 298.15 K (kcal/mol): -1630.183668285
Atomization enthalpy at 298.15 K (kcal/mol): -1639.667839311
Atomization free energy at 298.15 K (kcal/mol): -1506.971021117