Molecule SMILES: CC1C2C3CC2(C)C13
Rotational constants A, B, C (GHz): 3.8558, 1.86322, 1.51612
Dipole moment mu (Debye): 0.2188
Isotropic polarizability alpha (Bohr^3): 79.71
HOMO energy (Hartree): -0.2774
LUMO energy (Hartree): 0.0977
HOMO-LUMO gap (Hartree): 0.3751
Electronic spatial extent r2 (Bohr^2): 926.8206
Zero-point vibrational energy (Hartree): 0.177106
Internal energy at 0 K (Hartree): -311.805404
Internal energy at 298.15 K (Hartree): -311.797958
Enthalpy at 298.15 K (Hartree): -311.797013
Free energy at 298.15 K (Hartree): -311.836459
Heat capacity at 298.15 K (cal/mol K): 29.919
Atomization energy at 0 K (kcal/mol): -1900.067131568
Atomization energy at 298.15 K (kcal/mol): -1913.1707745061
Atomization enthalpy at 298.15 K (kcal/mol): -1924.432678529
Atomization free energy at 298.15 K (kcal/mol): -1766.311705691