Molecule SMILES: O=C1CC2CC(C1)C=C2
Rotational constants A, B, C (GHz): 2.73792, 1.67506, 1.47791
Dipole moment mu (Debye): 2.7829
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2344
LUMO energy (Hartree): -0.0088
HOMO-LUMO gap (Hartree): 0.2256
Electronic spatial extent r2 (Bohr^2): 973.0758
Zero-point vibrational energy (Hartree): 0.162341
Internal energy at 0 K (Hartree): -385.933296
Internal energy at 298.15 K (Hartree): -385.926308
Enthalpy at 298.15 K (Hartree): -385.925364
Free energy at 298.15 K (Hartree): -385.964648
Heat capacity at 298.15 K (cal/mol K): 28.887
Atomization energy at 0 K (kcal/mol): -1940.139228799
Atomization energy at 298.15 K (kcal/mol): -1952.6417181151
Atomization enthalpy at 298.15 K (kcal/mol): -1963.310626133
Atomization free energy at 298.15 K (kcal/mol): -1810.5579927901