Molecule SMILES: CC1(CC(=O)N1)C1CN1
Rotational constants A, B, C (GHz): 3.62135, 1.02976, 0.98407
Dipole moment mu (Debye): 3.8783
Isotropic polarizability alpha (Bohr^3): 76.32
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.28
Electronic spatial extent r2 (Bohr^2): 1265.8544
Zero-point vibrational energy (Hartree): 0.158965
Internal energy at 0 K (Hartree): -419.202501
Internal energy at 298.15 K (Hartree): -419.19358
Enthalpy at 298.15 K (Hartree): -419.192636
Free energy at 298.15 K (Hartree): -419.236911
Heat capacity at 298.15 K (cal/mol K): 33.518
Atomization energy at 0 K (kcal/mol): -1811.516826542
Atomization energy at 298.15 K (kcal/mol): -1822.805085943
Atomization enthalpy at 298.15 K (kcal/mol): -1833.473993961
Atomization free energy at 298.15 K (kcal/mol): -1683.2382992171