Molecule SMILES: CC(C)OC(=O)C(=N)N
Rotational constants A, B, C (GHz): 3.2353, 0.95199, 0.82899
Dipole moment mu (Debye): 1.1241
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0315
HOMO-LUMO gap (Hartree): 0.2126
Electronic spatial extent r2 (Bohr^2): 1456.619
Zero-point vibrational energy (Hartree): 0.157308
Internal energy at 0 K (Hartree): -456.393496
Internal energy at 298.15 K (Hartree): -456.383245
Enthalpy at 298.15 K (Hartree): -456.382301
Free energy at 298.15 K (Hartree): -456.429347
Heat capacity at 298.15 K (cal/mol K): 36.896
Atomization energy at 0 K (kcal/mol): -1794.6920552341
Atomization energy at 298.15 K (kcal/mol): -1805.1451001561
Atomization enthalpy at 298.15 K (kcal/mol): -1815.814008174
Atomization free energy at 298.15 K (kcal/mol): -1667.0617447061