Molecule SMILES: CCCn1ccc(c1)C
Rotational constants A, B, C (GHz): 4.51564, 0.7805, 0.71245
Dipole moment mu (Debye): 1.9603
Isotropic polarizability alpha (Bohr^3): 91.05
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0506
HOMO-LUMO gap (Hartree): 0.2453
Electronic spatial extent r2 (Bohr^2): 1697.5706
Zero-point vibrational energy (Hartree): 0.194329
Internal energy at 0 K (Hartree): -367.260968
Internal energy at 298.15 K (Hartree): -367.251057
Enthalpy at 298.15 K (Hartree): -367.250112
Free energy at 298.15 K (Hartree): -367.296753
Heat capacity at 298.15 K (cal/mol K): 36.031
Atomization energy at 0 K (kcal/mol): -2133.142799438
Atomization energy at 298.15 K (kcal/mol): -2146.4767381791
Atomization enthalpy at 298.15 K (kcal/mol): -2158.924006703
Atomization free energy at 298.15 K (kcal/mol): -1986.234784921