Molecule SMILES: CC1NC(=O)C1N(C)C
Rotational constants A, B, C (GHz): 2.02504, 1.62304, 1.00759
Dipole moment mu (Debye): 3.4274
Isotropic polarizability alpha (Bohr^3): 80.54
HOMO energy (Hartree): -0.2177
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2496
Electronic spatial extent r2 (Bohr^2): 1237.4083
Zero-point vibrational energy (Hartree): 0.1813
Internal energy at 0 K (Hartree): -420.415667
Internal energy at 298.15 K (Hartree): -420.405707
Enthalpy at 298.15 K (Hartree): -420.404763
Free energy at 298.15 K (Hartree): -420.450438
Heat capacity at 298.15 K (cal/mol K): 36.521
Atomization energy at 0 K (kcal/mol): -1944.937790122
Atomization energy at 298.15 K (kcal/mol): -1957.35117316
Atomization enthalpy at 298.15 K (kcal/mol): -1969.206073188
Atomization free energy at 298.15 K (kcal/mol): -1803.514831774