Molecule SMILES: CC1(CCC1)C
Rotational constants A, B, C (GHz): 4.94405, 3.06969, 2.80861
Dipole moment mu (Debye): 0.0245
Isotropic polarizability alpha (Bohr^3): 63.32
HOMO energy (Hartree): -0.2837
LUMO energy (Hartree): 0.0812
HOMO-LUMO gap (Hartree): 0.3649
Electronic spatial extent r2 (Bohr^2): 603.4335
Zero-point vibrational energy (Hartree): 0.165997
Internal energy at 0 K (Hartree): -235.699029
Internal energy at 298.15 K (Hartree): -235.692187
Enthalpy at 298.15 K (Hartree): -235.691243
Free energy at 298.15 K (Hartree): -235.728837
Heat capacity at 298.15 K (cal/mol K): 26.214
Atomization energy at 0 K (kcal/mol): -1641.011963589
Atomization energy at 298.15 K (kcal/mol): -1652.716261457
Atomization enthalpy at 298.15 K (kcal/mol): -1662.794055997
Atomization free energy at 298.15 K (kcal/mol): -1524.728270799