Molecule SMILES: C1C2C=CC3CC2C13
Rotational constants A, B, C (GHz): 3.14501, 2.9529, 2.30178
Dipole moment mu (Debye): 0.2501
Isotropic polarizability alpha (Bohr^3): 75.01
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0215
HOMO-LUMO gap (Hartree): 0.2491
Electronic spatial extent r2 (Bohr^2): 708.3212
Zero-point vibrational energy (Hartree): 0.157699
Internal energy at 0 K (Hartree): -310.638923
Internal energy at 298.15 K (Hartree): -310.633405
Enthalpy at 298.15 K (Hartree): -310.632461
Free energy at 298.15 K (Hartree): -310.667971
Heat capacity at 298.15 K (cal/mol K): 24.498
Atomization energy at 0 K (kcal/mol): -1795.941425653
Atomization energy at 298.15 K (kcal/mol): -1808.477800455
Atomization enthalpy at 298.15 K (kcal/mol): -1818.554339977
Atomization free energy at 298.15 K (kcal/mol): -1674.2975509851