Molecule SMILES: CCC1C2CC1C2(C)C
Rotational constants A, B, C (GHz): 3.22209, 1.06781, 0.94105
Dipole moment mu (Debye): 0.0814
Isotropic polarizability alpha (Bohr^3): 93.99
HOMO energy (Hartree): -0.2797
LUMO energy (Hartree): 0.0921
HOMO-LUMO gap (Hartree): 0.3718
Electronic spatial extent r2 (Bohr^2): 1419.1539
Zero-point vibrational energy (Hartree): 0.228624
Internal energy at 0 K (Hartree): -352.30679
Internal energy at 298.15 K (Hartree): -352.296911
Enthalpy at 298.15 K (Hartree): -352.295967
Free energy at 298.15 K (Hartree): -352.341446
Heat capacity at 298.15 K (cal/mol K): 38.312
Atomization energy at 0 K (kcal/mol): -2310.158068266
Atomization energy at 298.15 K (kcal/mol): -2326.1783730361
Atomization enthalpy at 298.15 K (kcal/mol): -2340.405257084
Atomization free energy at 298.15 K (kcal/mol): -2142.7932603491