Molecule SMILES: ON=C1CCC2CC12
Rotational constants A, B, C (GHz): 4.40275, 1.57904, 1.29548
Dipole moment mu (Debye): 1.1002
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.017
HOMO-LUMO gap (Hartree): 0.2446
Electronic spatial extent r2 (Bohr^2): 950.5206
Zero-point vibrational energy (Hartree): 0.14356
Internal energy at 0 K (Hartree): -363.827826
Internal energy at 298.15 K (Hartree): -363.820723
Enthalpy at 298.15 K (Hartree): -363.819779
Free energy at 298.15 K (Hartree): -363.858995
Heat capacity at 298.15 K (cal/mol K): 27.913
Atomization energy at 0 K (kcal/mol): -1629.199734173
Atomization energy at 298.15 K (kcal/mol): -1639.851699448
Atomization enthalpy at 298.15 K (kcal/mol): -1649.335242965
Atomization free energy at 298.15 K (kcal/mol): -1515.008156389