Molecule SMILES: O=C1CC2CC2CC=C1
Rotational constants A, B, C (GHz): 2.69914, 1.53684, 1.06823
Dipole moment mu (Debye): 3.5802
Isotropic polarizability alpha (Bohr^3): 81.8
HOMO energy (Hartree): -0.2355
LUMO energy (Hartree): -0.0477
HOMO-LUMO gap (Hartree): 0.1879
Electronic spatial extent r2 (Bohr^2): 1129.343
Zero-point vibrational energy (Hartree): 0.161606
Internal energy at 0 K (Hartree): -385.909182
Internal energy at 298.15 K (Hartree): -385.9016
Enthalpy at 298.15 K (Hartree): -385.900656
Free energy at 298.15 K (Hartree): -385.94118
Heat capacity at 298.15 K (cal/mol K): 30.336
Atomization energy at 0 K (kcal/mol): -1925.007476773
Atomization energy at 298.15 K (kcal/mol): -1937.1372257431
Atomization enthalpy at 298.15 K (kcal/mol): -1947.806133761
Atomization free energy at 298.15 K (kcal/mol): -1795.831611578