Molecule SMILES: CN1CC11CCC1CO
Rotational constants A, B, C (GHz): 2.7176, 1.10942, 0.97126
Dipole moment mu (Debye): 1.2227
Isotropic polarizability alpha (Bohr^3): 83.02
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0785
HOMO-LUMO gap (Hartree): 0.303
Electronic spatial extent r2 (Bohr^2): 1338.3809
Zero-point vibrational energy (Hartree): 0.193059
Internal energy at 0 K (Hartree): -404.299637
Internal energy at 298.15 K (Hartree): -404.28985
Enthalpy at 298.15 K (Hartree): -404.288906
Free energy at 298.15 K (Hartree): -404.334566
Heat capacity at 298.15 K (cal/mol K): 36.282
Atomization energy at 0 K (kcal/mol): -2020.7320921961
Atomization energy at 298.15 K (kcal/mol): -2034.1432145441
Atomization enthalpy at 298.15 K (kcal/mol): -2046.591110577
Atomization free energy at 298.15 K (kcal/mol): -1873.030906303