Molecule SMILES: O=C1CC2C3CC(C3)C12
Rotational constants A, B, C (GHz): 3.43771, 1.52559, 1.36293
Dipole moment mu (Debye): 2.9331
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): -0.0193
HOMO-LUMO gap (Hartree): 0.2152
Electronic spatial extent r2 (Bohr^2): 993.3126
Zero-point vibrational energy (Hartree): 0.161889
Internal energy at 0 K (Hartree): -385.884969
Internal energy at 298.15 K (Hartree): -385.878262
Enthalpy at 298.15 K (Hartree): -385.877318
Free energy at 298.15 K (Hartree): -385.915976
Heat capacity at 298.15 K (cal/mol K): 28.169
Atomization energy at 0 K (kcal/mol): -1909.8136013561
Atomization energy at 298.15 K (kcal/mol): -1922.4924207011
Atomization enthalpy at 298.15 K (kcal/mol): -1933.161328719
Atomization free energy at 298.15 K (kcal/mol): -1780.0158747421