Molecule SMILES: CC1(CC(=O)N1)C(N)=O
Rotational constants A, B, C (GHz): 3.01473, 1.21855, 1.04469
Dipole moment mu (Debye): 2.1117
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0137
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1161.6822
Zero-point vibrational energy (Hartree): 0.134966
Internal energy at 0 K (Hartree): -455.207599
Internal energy at 298.15 K (Hartree): -455.198478
Enthalpy at 298.15 K (Hartree): -455.197533
Free energy at 298.15 K (Hartree): -455.241693
Heat capacity at 298.15 K (cal/mol K): 33.911
Atomization energy at 0 K (kcal/mol): -1678.3826345751
Atomization energy at 298.15 K (kcal/mol): -1687.767659179
Atomization enthalpy at 298.15 K (kcal/mol): -1697.2499476781
Atomization free energy at 298.15 K (kcal/mol): -1563.0207525061