Molecule SMILES: CC1(C)OC(=N)C2NC12
Rotational constants A, B, C (GHz): 2.52704, 1.61114, 1.30403
Dipole moment mu (Debye): 3.7942
Isotropic polarizability alpha (Bohr^3): 77.18
HOMO energy (Hartree): -0.2456
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2655
Electronic spatial extent r2 (Bohr^2): 1059.3959
Zero-point vibrational energy (Hartree): 0.159563
Internal energy at 0 K (Hartree): -419.211205
Internal energy at 298.15 K (Hartree): -419.202865
Enthalpy at 298.15 K (Hartree): -419.201921
Free energy at 298.15 K (Hartree): -419.243641
Heat capacity at 298.15 K (cal/mol K): 32.831
Atomization energy at 0 K (kcal/mol): -1816.978664878
Atomization energy at 298.15 K (kcal/mol): -1828.631507008
Atomization enthalpy at 298.15 K (kcal/mol): -1839.300415026
Atomization free energy at 298.15 K (kcal/mol): -1687.461434787