Molecule SMILES: C1CC1(CC#N)C(=O)N
Rotational constants A, B, C (GHz): 2.37631, 1.42414, 1.02718
Dipole moment mu (Debye): 2.3402
Isotropic polarizability alpha (Bohr^3): 72.89
HOMO energy (Hartree): -0.2583
LUMO energy (Hartree): 0.0089
HOMO-LUMO gap (Hartree): 0.2672
Electronic spatial extent r2 (Bohr^2): 1158.8871
Zero-point vibrational energy (Hartree): 0.135938
Internal energy at 0 K (Hartree): -418.048241
Internal energy at 298.15 K (Hartree): -418.039305
Enthalpy at 298.15 K (Hartree): -418.038361
Free energy at 298.15 K (Hartree): -418.082286
Heat capacity at 298.15 K (cal/mol K): 33.111
Atomization energy at 0 K (kcal/mol): -1715.0599081161
Atomization energy at 298.15 K (kcal/mol): -1724.561649394
Atomization enthalpy at 298.15 K (kcal/mol): -1734.044565402
Atomization free energy at 298.15 K (kcal/mol): -1599.923301778