Molecule SMILES: CCC12CC3C1C3(C)C2
Rotational constants A, B, C (GHz): 3.65657, 1.15382, 1.05358
Dipole moment mu (Debye): 0.2746
Isotropic polarizability alpha (Bohr^3): 89.83
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0838
HOMO-LUMO gap (Hartree): 0.3201
Electronic spatial extent r2 (Bohr^2): 1282.6668
Zero-point vibrational energy (Hartree): 0.205649
Internal energy at 0 K (Hartree): -351.121349
Internal energy at 298.15 K (Hartree): -351.112424
Enthalpy at 298.15 K (Hartree): -351.11148
Free energy at 298.15 K (Hartree): -351.154501
Heat capacity at 298.15 K (cal/mol K): 35.395
Atomization energy at 0 K (kcal/mol): -2194.1347917111
Atomization energy at 298.15 K (kcal/mol): -2208.9766345791
Atomization enthalpy at 298.15 K (kcal/mol): -2222.017526617
Atomization free energy at 298.15 K (kcal/mol): -2039.19717203