Molecule SMILES: CC12C3CC1C3C21CC1
Rotational constants A, B, C (GHz): 2.99585, 1.56926, 1.30533
Dipole moment mu (Debye): 0.225
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2528
LUMO energy (Hartree): 0.0917
HOMO-LUMO gap (Hartree): 0.3445
Electronic spatial extent r2 (Bohr^2): 1071.7968
Zero-point vibrational energy (Hartree): 0.182571
Internal energy at 0 K (Hartree): -349.867457
Internal energy at 298.15 K (Hartree): -349.859595
Enthalpy at 298.15 K (Hartree): -349.858651
Free energy at 298.15 K (Hartree): -349.89926
Heat capacity at 298.15 K (cal/mol K): 32.259
Atomization energy at 0 K (kcal/mol): -2035.157896597
Atomization energy at 298.15 K (kcal/mol): -2048.8896760441
Atomization enthalpy at 298.15 K (kcal/mol): -2060.744576072
Atomization free energy at 298.15 K (kcal/mol): -1892.7447290471