Molecule SMILES: C1CC(C1)CCNC=O
Rotational constants A, B, C (GHz): 5.1631, 0.59015, 0.57658
Dipole moment mu (Debye): 3.649
Isotropic polarizability alpha (Bohr^3): 84.76
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0349
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1969.7329
Zero-point vibrational energy (Hartree): 0.194747
Internal energy at 0 K (Hartree): -404.368264
Internal energy at 298.15 K (Hartree): -404.358449
Enthalpy at 298.15 K (Hartree): -404.357504
Free energy at 298.15 K (Hartree): -404.40514
Heat capacity at 298.15 K (cal/mol K): 35.078
Atomization energy at 0 K (kcal/mol): -2063.796152339
Atomization energy at 298.15 K (kcal/mol): -2077.1897044351
Atomization enthalpy at 298.15 K (kcal/mol): -2089.636972959
Atomization free energy at 298.15 K (kcal/mol): -1917.316726469