Molecule SMILES: CCC1(CC1)C2(CC2)C
Rotational constants A, B, C (GHz): 2.41859, 1.32166, 1.02134
Dipole moment mu (Debye): 0.136
Isotropic polarizability alpha (Bohr^3): 92.02
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0871
HOMO-LUMO gap (Hartree): 0.3267
Electronic spatial extent r2 (Bohr^2): 1323.2456
Zero-point vibrational energy (Hartree): 0.228459
Internal energy at 0 K (Hartree): -352.330907
Internal energy at 298.15 K (Hartree): -352.32106
Enthalpy at 298.15 K (Hartree): -352.320116
Free energy at 298.15 K (Hartree): -352.365175
Heat capacity at 298.15 K (cal/mol K): 39.269
Atomization energy at 0 K (kcal/mol): -2325.2917028191
Atomization energy at 298.15 K (kcal/mol): -2341.3320878771
Atomization enthalpy at 298.15 K (kcal/mol): -2355.558971925
Atomization free energy at 298.15 K (kcal/mol): -2157.6834214101