Molecule SMILES: CCC1CCCC1(C)C
Rotational constants A, B, C (GHz): 2.06749, 1.31443, 1.01745
Dipole moment mu (Debye): 0.0177
Isotropic polarizability alpha (Bohr^3): 94.84
HOMO energy (Hartree): -0.2879
LUMO energy (Hartree): 0.0737
HOMO-LUMO gap (Hartree): 0.3616
Electronic spatial extent r2 (Bohr^2): 1386.3854
Zero-point vibrational energy (Hartree): 0.252358
Internal energy at 0 K (Hartree): -353.588593
Internal energy at 298.15 K (Hartree): -353.578059
Enthalpy at 298.15 K (Hartree): -353.577114
Free energy at 298.15 K (Hartree): -353.623591
Heat capacity at 298.15 K (cal/mol K): 40.695
Atomization energy at 0 K (kcal/mol): -2486.649367079
Atomization energy at 298.15 K (kcal/mol): -2504.0357589421
Atomization enthalpy at 298.15 K (kcal/mol): -2519.448007491
Atomization free energy at 298.15 K (kcal/mol): -2306.128205468