Molecule SMILES: CCC1(C)OC(=N)C1N
Rotational constants A, B, C (GHz): 2.2898, 1.25516, 1.14537
Dipole moment mu (Debye): 1.7835
Isotropic polarizability alpha (Bohr^3): 80.19
HOMO energy (Hartree): -0.2439
LUMO energy (Hartree): 0.0239
HOMO-LUMO gap (Hartree): 0.2678
Electronic spatial extent r2 (Bohr^2): 1242.6525
Zero-point vibrational energy (Hartree): 0.181618
Internal energy at 0 K (Hartree): -420.414899
Internal energy at 298.15 K (Hartree): -420.404792
Enthalpy at 298.15 K (Hartree): -420.403847
Free energy at 298.15 K (Hartree): -420.449761
Heat capacity at 298.15 K (cal/mol K): 37.41
Atomization energy at 0 K (kcal/mol): -1944.4558632101
Atomization energy at 298.15 K (kcal/mol): -1956.777002425
Atomization enthalpy at 298.15 K (kcal/mol): -1968.631274944
Atomization free energy at 298.15 K (kcal/mol): -1803.0900081811