Molecule SMILES: CCC1(CN1)C1CCO1
Rotational constants A, B, C (GHz): 2.72149, 1.16343, 1.00813
Dipole moment mu (Debye): 1.5744
Isotropic polarizability alpha (Bohr^3): 81.86
HOMO energy (Hartree): -0.2395
LUMO energy (Hartree): 0.0728
HOMO-LUMO gap (Hartree): 0.3122
Electronic spatial extent r2 (Bohr^2): 1310.5982
Zero-point vibrational energy (Hartree): 0.194534
Internal energy at 0 K (Hartree): -404.303259
Internal energy at 298.15 K (Hartree): -404.293899
Enthalpy at 298.15 K (Hartree): -404.292955
Free energy at 298.15 K (Hartree): -404.338098
Heat capacity at 298.15 K (cal/mol K): 34.811
Atomization energy at 0 K (kcal/mol): -2023.0049297941
Atomization energy at 298.15 K (kcal/mol): -2036.6839984851
Atomization enthalpy at 298.15 K (kcal/mol): -2049.131894518
Atomization free energy at 298.15 K (kcal/mol): -1875.247268091