Molecule SMILES: CCC12CC3CC1C2C3
Rotational constants A, B, C (GHz): 3.26, 1.31512, 1.27648
Dipole moment mu (Debye): 0.0456
Isotropic polarizability alpha (Bohr^3): 87.99
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): 0.0905
HOMO-LUMO gap (Hartree): 0.3399
Electronic spatial extent r2 (Bohr^2): 1150.826
Zero-point vibrational energy (Hartree): 0.209146
Internal energy at 0 K (Hartree): -351.181018
Internal energy at 298.15 K (Hartree): -351.173195
Enthalpy at 298.15 K (Hartree): -351.172251
Free energy at 298.15 K (Hartree): -351.213164
Heat capacity at 298.15 K (cal/mol K): 32.352
Atomization energy at 0 K (kcal/mol): -2231.577626232
Atomization energy at 298.15 K (kcal/mol): -2247.1109840181
Atomization enthalpy at 298.15 K (kcal/mol): -2260.151876056
Atomization free energy at 298.15 K (kcal/mol): -2076.0087324971