Molecule SMILES: CC1C2C3CC2C1(C)C3
Rotational constants A, B, C (GHz): 2.39191, 1.7984, 1.42571
Dipole moment mu (Debye): 0.1423
Isotropic polarizability alpha (Bohr^3): 88.91
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0896
HOMO-LUMO gap (Hartree): 0.3539
Electronic spatial extent r2 (Bohr^2): 1062.9224
Zero-point vibrational energy (Hartree): 0.207607
Internal energy at 0 K (Hartree): -351.136182
Internal energy at 298.15 K (Hartree): -351.128166
Enthalpy at 298.15 K (Hartree): -351.127221
Free energy at 298.15 K (Hartree): -351.167998
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -2203.4426327081
Atomization energy at 298.15 K (kcal/mol): -2218.8548812571
Atomization enthalpy at 298.15 K (kcal/mol): -2231.895145786
Atomization free energy at 298.15 K (kcal/mol): -2047.6666610031