Molecule SMILES: O=C1C2CC1CCCC2
Rotational constants A, B, C (GHz): 2.15598, 1.71065, 1.49171
Dipole moment mu (Debye): 2.7744
Isotropic polarizability alpha (Bohr^3): 81.23
HOMO energy (Hartree): -0.2302
LUMO energy (Hartree): -0.0133
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1039.7664
Zero-point vibrational energy (Hartree): 0.185593
Internal energy at 0 K (Hartree): -387.117869
Internal energy at 298.15 K (Hartree): -387.110184
Enthalpy at 298.15 K (Hartree): -387.10924
Free energy at 298.15 K (Hartree): -387.149686
Heat capacity at 298.15 K (cal/mol K): 31.22
Atomization energy at 0 K (kcal/mol): -2055.617827542
Atomization energy at 298.15 K (kcal/mol): -2069.460048573
Atomization enthalpy at 298.15 K (kcal/mol): -2081.314948601
Atomization free energy at 298.15 K (kcal/mol): -1912.957421446