Molecule SMILES: NC(=O)C12CN1C1CC21
Rotational constants A, B, C (GHz): 3.47489, 1.39029, 1.18224
Dipole moment mu (Debye): 2.486
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2464
Electronic spatial extent r2 (Bohr^2): 1058.2299
Zero-point vibrational energy (Hartree): 0.136553
Internal energy at 0 K (Hartree): -417.952316
Internal energy at 298.15 K (Hartree): -417.944603
Enthalpy at 298.15 K (Hartree): -417.943658
Free energy at 298.15 K (Hartree): -417.984572
Heat capacity at 298.15 K (cal/mol K): 30.536
Atomization energy at 0 K (kcal/mol): -1654.866107291
Atomization energy at 298.15 K (kcal/mol): -1665.135292076
Atomization enthalpy at 298.15 K (kcal/mol): -1674.617580575
Atomization free energy at 298.15 K (kcal/mol): -1538.606887352