Molecule SMILES: CCC1CC(O1)C1CN1
Rotational constants A, B, C (GHz): 3.86948, 0.91222, 0.8295
Dipole moment mu (Debye): 2.1061
Isotropic polarizability alpha (Bohr^3): 82.35
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0733
HOMO-LUMO gap (Hartree): 0.3128
Electronic spatial extent r2 (Bohr^2): 1487.9532
Zero-point vibrational energy (Hartree): 0.194522
Internal energy at 0 K (Hartree): -404.311896
Internal energy at 298.15 K (Hartree): -404.30253
Enthalpy at 298.15 K (Hartree): -404.301585
Free energy at 298.15 K (Hartree): -404.346968
Heat capacity at 298.15 K (cal/mol K): 34.501
Atomization energy at 0 K (kcal/mol): -2028.4247250271
Atomization energy at 298.15 K (kcal/mol): -2042.1000286641
Atomization enthalpy at 298.15 K (kcal/mol): -2054.547297188
Atomization free energy at 298.15 K (kcal/mol): -1880.8132729211