Molecule SMILES: CC1CC2CCC1C2
Rotational constants A, B, C (GHz): 3.10274, 2.02165, 1.8452
Dipole moment mu (Debye): 0.1134
Isotropic polarizability alpha (Bohr^3): 79.98
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): 0.0775
HOMO-LUMO gap (Hartree): 0.3577
Electronic spatial extent r2 (Bohr^2): 884.3106
Zero-point vibrational energy (Hartree): 0.204554
Internal energy at 0 K (Hartree): -313.101343
Internal energy at 298.15 K (Hartree): -313.094318
Enthalpy at 298.15 K (Hartree): -313.093374
Free energy at 298.15 K (Hartree): -313.132134
Heat capacity at 298.15 K (cal/mol K): 29.346
Atomization energy at 0 K (kcal/mol): -2085.428897605
Atomization energy at 298.15 K (kcal/mol): -2100.57382732
Atomization enthalpy at 298.15 K (kcal/mol): -2113.022350862
Atomization free energy at 298.15 K (kcal/mol): -1938.1368475801