Molecule SMILES: CC1(C)C2C3CC1C23
Rotational constants A, B, C (GHz): 3.53374, 2.12636, 1.83073
Dipole moment mu (Debye): 0.2526
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.244
LUMO energy (Hartree): 0.0926
HOMO-LUMO gap (Hartree): 0.3367
Electronic spatial extent r2 (Bohr^2): 838.4598
Zero-point vibrational energy (Hartree): 0.177471
Internal energy at 0 K (Hartree): -311.824487
Internal energy at 298.15 K (Hartree): -311.817188
Enthalpy at 298.15 K (Hartree): -311.816244
Free energy at 298.15 K (Hartree): -311.855235
Heat capacity at 298.15 K (cal/mol K): 29.992
Atomization energy at 0 K (kcal/mol): -1912.041885815
Atomization energy at 298.15 K (kcal/mol): -1925.237772576
Atomization enthalpy at 298.15 K (kcal/mol): -1936.500304108
Atomization free energy at 298.15 K (kcal/mol): -1778.093814675