Molecule SMILES: NC(=O)C12CC3C(C1)N23
Rotational constants A, B, C (GHz): 3.40528, 1.40174, 1.3421
Dipole moment mu (Debye): 2.5657
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0266
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1004.4772
Zero-point vibrational energy (Hartree): 0.137643
Internal energy at 0 K (Hartree): -417.985788
Internal energy at 298.15 K (Hartree): -417.978152
Enthalpy at 298.15 K (Hartree): -417.977208
Free energy at 298.15 K (Hartree): -418.018329
Heat capacity at 298.15 K (cal/mol K): 29.511
Atomization energy at 0 K (kcal/mol): -1675.8700885391
Atomization energy at 298.15 K (kcal/mol): -1686.187591517
Atomization enthalpy at 298.15 K (kcal/mol): -1695.670507525
Atomization free energy at 298.15 K (kcal/mol): -1559.789708665