Molecule SMILES: C1CC1(C#N)C(=O)N
Rotational constants A, B, C (GHz): 2.8228, 2.14951, 1.34779
Dipole moment mu (Debye): 0.7408
Isotropic polarizability alpha (Bohr^3): 63.25
HOMO energy (Hartree): -0.2702
LUMO energy (Hartree): 0.005
HOMO-LUMO gap (Hartree): 0.2752
Electronic spatial extent r2 (Bohr^2): 877.6767
Zero-point vibrational energy (Hartree): 0.107332
Internal energy at 0 K (Hartree): -378.764338
Internal energy at 298.15 K (Hartree): -378.756479
Enthalpy at 298.15 K (Hartree): -378.755535
Free energy at 298.15 K (Hartree): -378.796616
Heat capacity at 298.15 K (cal/mol K): 28.597
Atomization energy at 0 K (kcal/mol): -1441.098891351
Atomization energy at 298.15 K (kcal/mol): -1448.610174081
Atomization enthalpy at 298.15 K (kcal/mol): -1456.314729583
Atomization free energy at 298.15 K (kcal/mol): -1347.351556787