Molecule SMILES: CC1(C)C2C3CCC1C23
Rotational constants A, B, C (GHz): 2.6994, 1.64448, 1.45491
Dipole moment mu (Debye): 0.2182
Isotropic polarizability alpha (Bohr^3): 87.82
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): 0.0869
HOMO-LUMO gap (Hartree): 0.335
Electronic spatial extent r2 (Bohr^2): 1055.1718
Zero-point vibrational energy (Hartree): 0.207656
Internal energy at 0 K (Hartree): -351.146908
Internal energy at 298.15 K (Hartree): -351.138837
Enthalpy at 298.15 K (Hartree): -351.137893
Free energy at 298.15 K (Hartree): -351.178607
Heat capacity at 298.15 K (cal/mol K): 33.844
Atomization energy at 0 K (kcal/mol): -2210.173294242
Atomization energy at 298.15 K (kcal/mol): -2225.5510297961
Atomization enthalpy at 298.15 K (kcal/mol): -2238.591921834
Atomization free energy at 298.15 K (kcal/mol): -2054.3239039841