Molecule SMILES: C1C2C3CC=C4C1C2C34
Rotational constants A, B, C (GHz): 3.03746, 2.11288, 1.96288
Dipole moment mu (Debye): 0.8848
Isotropic polarizability alpha (Bohr^3): 83.66
HOMO energy (Hartree): -0.2072
LUMO energy (Hartree): -0.0222
HOMO-LUMO gap (Hartree): 0.1851
Electronic spatial extent r2 (Bohr^2): 828.3288
Zero-point vibrational energy (Hartree): 0.162451
Internal energy at 0 K (Hartree): -348.659595
Internal energy at 298.15 K (Hartree): -348.653739
Enthalpy at 298.15 K (Hartree): -348.652795
Free energy at 298.15 K (Hartree): -348.689243
Heat capacity at 298.15 K (cal/mol K): 26.444
Atomization energy at 0 K (kcal/mol): -1905.0652407531
Atomization energy at 298.15 K (kcal/mol): -1918.278697766
Atomization enthalpy at 298.15 K (kcal/mol): -1928.947605784
Atomization free energy at 298.15 K (kcal/mol): -1774.67075308