Molecule SMILES: CCC1(CC1)CN2CC2
Rotational constants A, B, C (GHz): 2.38741, 1.13861, 0.91399
Dipole moment mu (Debye): 0.9226
Isotropic polarizability alpha (Bohr^3): 89.88
HOMO energy (Hartree): -0.2308
LUMO energy (Hartree): 0.0831
HOMO-LUMO gap (Hartree): 0.3139
Electronic spatial extent r2 (Bohr^2): 1423.854
Zero-point vibrational energy (Hartree): 0.216808
Internal energy at 0 K (Hartree): -368.371458
Internal energy at 298.15 K (Hartree): -368.36156
Enthalpy at 298.15 K (Hartree): -368.360616
Free energy at 298.15 K (Hartree): -368.406732
Heat capacity at 298.15 K (cal/mol K): 37.442
Atomization energy at 0 K (kcal/mol): -2202.133648934
Atomization energy at 298.15 K (kcal/mol): -2217.2528507801
Atomization enthalpy at 298.15 K (kcal/mol): -2230.886738823
Atomization free energy at 298.15 K (kcal/mol): -2041.534015546