Molecule SMILES: CCC1C2C=CC(C)C12
Rotational constants A, B, C (GHz): 2.44098, 1.31756, 1.1489
Dipole moment mu (Debye): 0.2063
Isotropic polarizability alpha (Bohr^3): 90.39
HOMO energy (Hartree): -0.2217
LUMO energy (Hartree): 0.0203
HOMO-LUMO gap (Hartree): 0.242
Electronic spatial extent r2 (Bohr^2): 1245.4725
Zero-point vibrational energy (Hartree): 0.206575
Internal energy at 0 K (Hartree): -351.158753
Internal energy at 298.15 K (Hartree): -351.14968
Enthalpy at 298.15 K (Hartree): -351.148736
Free energy at 298.15 K (Hartree): -351.192351
Heat capacity at 298.15 K (cal/mol K): 35.418
Atomization energy at 0 K (kcal/mol): -2217.606138347
Atomization energy at 298.15 K (kcal/mol): -2232.3551098831
Atomization enthalpy at 298.15 K (kcal/mol): -2245.396001921
Atomization free energy at 298.15 K (kcal/mol): -2062.94838768