Molecule SMILES: CCC1(CC)CCC1C
Rotational constants A, B, C (GHz): 1.77419, 1.34706, 1.13501
Dipole moment mu (Debye): 0.0834
Isotropic polarizability alpha (Bohr^3): 95.23
HOMO energy (Hartree): -0.2716
LUMO energy (Hartree): 0.0764
HOMO-LUMO gap (Hartree): 0.3479
Electronic spatial extent r2 (Bohr^2): 1364.3558
Zero-point vibrational energy (Hartree): 0.251213
Internal energy at 0 K (Hartree): -353.561691
Internal energy at 298.15 K (Hartree): -353.550843
Enthalpy at 298.15 K (Hartree): -353.549898
Free energy at 298.15 K (Hartree): -353.596902
Heat capacity at 298.15 K (cal/mol K): 41.552
Atomization energy at 0 K (kcal/mol): -2469.768119961
Atomization energy at 298.15 K (kcal/mol): -2486.9574739981
Atomization enthalpy at 298.15 K (kcal/mol): -2502.369722547
Atomization free energy at 298.15 K (kcal/mol): -2289.3806177671