Molecule SMILES: CC1(C(=O)NC=N1)C
Rotational constants A, B, C (GHz): 2.65841, 2.4328, 1.75239
Dipole moment mu (Debye): 2.2805
Isotropic polarizability alpha (Bohr^3): 65.22
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): -0.0138
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 812.2841
Zero-point vibrational energy (Hartree): 0.130752
Internal energy at 0 K (Hartree): -379.981731
Internal energy at 298.15 K (Hartree): -379.973963
Enthalpy at 298.15 K (Hartree): -379.973019
Free energy at 298.15 K (Hartree): -380.013418
Heat capacity at 298.15 K (cal/mol K): 28.952
Atomization energy at 0 K (kcal/mol): -1577.1723354741
Atomization energy at 298.15 K (kcal/mol): -1586.5178270111
Atomization enthalpy at 298.15 K (kcal/mol): -1595.408374523
Atomization free energy at 298.15 K (kcal/mol): -1469.683181319