Molecule SMILES: CC1CC(CN2CC2)C1
Rotational constants A, B, C (GHz): 5.17249, 0.69257, 0.67835
Dipole moment mu (Debye): 0.9976
Isotropic polarizability alpha (Bohr^3): 91.3
HOMO energy (Hartree): -0.2291
LUMO energy (Hartree): 0.0887
HOMO-LUMO gap (Hartree): 0.3178
Electronic spatial extent r2 (Bohr^2): 1792.542
Zero-point vibrational energy (Hartree): 0.217436
Internal energy at 0 K (Hartree): -368.375183
Internal energy at 298.15 K (Hartree): -368.365601
Enthalpy at 298.15 K (Hartree): -368.364657
Free energy at 298.15 K (Hartree): -368.410334
Heat capacity at 298.15 K (cal/mol K): 36.199
Atomization energy at 0 K (kcal/mol): -2204.471119959
Atomization energy at 298.15 K (kcal/mol): -2219.7886146491
Atomization enthalpy at 298.15 K (kcal/mol): -2233.422502692
Atomization free energy at 298.15 K (kcal/mol): -2043.794302964