Molecule SMILES: CC1CC1C1CCC1
Rotational constants A, B, C (GHz): 4.11124, 1.23788, 1.06584
Dipole moment mu (Debye): 0.1274
Isotropic polarizability alpha (Bohr^3): 82.83
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0873
HOMO-LUMO gap (Hartree): 0.344
Electronic spatial extent r2 (Bohr^2): 1203.7397
Zero-point vibrational energy (Hartree): 0.200996
Internal energy at 0 K (Hartree): -313.050873
Internal energy at 298.15 K (Hartree): -313.042373
Enthalpy at 298.15 K (Hartree): -313.041429
Free energy at 298.15 K (Hartree): -313.084104
Heat capacity at 298.15 K (cal/mol K): 32.39
Atomization energy at 0 K (kcal/mol): -2053.7585183751
Atomization energy at 298.15 K (kcal/mol): -2067.9778723151
Atomization enthalpy at 298.15 K (kcal/mol): -2080.426395857
Atomization free energy at 298.15 K (kcal/mol): -1907.9975903101