Molecule SMILES: CC1(NC1CO)C1CN1
Rotational constants A, B, C (GHz): 3.25387, 0.97221, 0.85109
Dipole moment mu (Debye): 1.821
Isotropic polarizability alpha (Bohr^3): 78.89
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2922
Electronic spatial extent r2 (Bohr^2): 1417.1895
Zero-point vibrational energy (Hartree): 0.182319
Internal energy at 0 K (Hartree): -420.345586
Internal energy at 298.15 K (Hartree): -420.335925
Enthalpy at 298.15 K (Hartree): -420.33498
Free energy at 298.15 K (Hartree): -420.380481
Heat capacity at 298.15 K (cal/mol K): 35.939
Atomization energy at 0 K (kcal/mol): -1900.9613318931
Atomization energy at 298.15 K (kcal/mol): -1913.562340122
Atomization enthalpy at 298.15 K (kcal/mol): -1925.416612641
Atomization free energy at 298.15 K (kcal/mol): -1759.616184661