Molecule SMILES: CC12CCC1C1CC2C1
Rotational constants A, B, C (GHz): 2.44685, 1.92172, 1.49995
Dipole moment mu (Debye): 0.1024
Isotropic polarizability alpha (Bohr^3): 87.92
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): 0.0904
HOMO-LUMO gap (Hartree): 0.3562
Electronic spatial extent r2 (Bohr^2): 1016.3194
Zero-point vibrational energy (Hartree): 0.209087
Internal energy at 0 K (Hartree): -351.138397
Internal energy at 298.15 K (Hartree): -351.131006
Enthalpy at 298.15 K (Hartree): -351.130061
Free energy at 298.15 K (Hartree): -351.169475
Heat capacity at 298.15 K (cal/mol K): 32.045
Atomization energy at 0 K (kcal/mol): -2204.832565143
Atomization energy at 298.15 K (kcal/mol): -2220.6370068171
Atomization enthalpy at 298.15 K (kcal/mol): -2233.677271346
Atomization free energy at 298.15 K (kcal/mol): -2048.593491796