Molecule SMILES: CC1C(C)C(=O)N1C
Rotational constants A, B, C (GHz): 2.45181, 2.16413, 1.27941
Dipole moment mu (Debye): 3.6756
Isotropic polarizability alpha (Bohr^3): 73.33
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): 0.0403
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1002.7795
Zero-point vibrational energy (Hartree): 0.164423
Internal energy at 0 K (Hartree): -365.09838
Internal energy at 298.15 K (Hartree): -365.089244
Enthalpy at 298.15 K (Hartree): -365.0883
Free energy at 298.15 K (Hartree): -365.132025
Heat capacity at 298.15 K (cal/mol K): 32.41
Atomization energy at 0 K (kcal/mol): -1798.6321842451
Atomization energy at 298.15 K (kcal/mol): -1809.7855292111
Atomization enthalpy at 298.15 K (kcal/mol): -1820.455064738
Atomization free energy at 298.15 K (kcal/mol): -1672.6233569731