Molecule SMILES: CC1C2CC1CC2
Rotational constants A, B, C (GHz): 4.74845, 2.37264, 2.31129
Dipole moment mu (Debye): 0.1021
Isotropic polarizability alpha (Bohr^3): 70.47
HOMO energy (Hartree): -0.2802
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3723
Electronic spatial extent r2 (Bohr^2): 707.7274
Zero-point vibrational energy (Hartree): 0.174535
Internal energy at 0 K (Hartree): -273.779498
Internal energy at 298.15 K (Hartree): -273.773264
Enthalpy at 298.15 K (Hartree): -273.772319
Free energy at 298.15 K (Hartree): -273.80906
Heat capacity at 298.15 K (cal/mol K): 25.517
Atomization energy at 0 K (kcal/mol): -1787.658934362
Atomization energy at 298.15 K (kcal/mol): -1800.633937955
Atomization enthalpy at 298.15 K (kcal/mol): -1811.303473482
Atomization free energy at 298.15 K (kcal/mol): -1662.093755953