Molecule SMILES: CCC1C2OC(=N)C12
Rotational constants A, B, C (GHz): 4.18157, 1.43256, 1.35693
Dipole moment mu (Debye): 2.694
Isotropic polarizability alpha (Bohr^3): 69.91
HOMO energy (Hartree): -0.2584
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2777
Electronic spatial extent r2 (Bohr^2): 987.0338
Zero-point vibrational energy (Hartree): 0.142101
Internal energy at 0 K (Hartree): -363.836499
Internal energy at 298.15 K (Hartree): -363.828914
Enthalpy at 298.15 K (Hartree): -363.82797
Free energy at 298.15 K (Hartree): -363.868792
Heat capacity at 298.15 K (cal/mol K): 28.384
Atomization energy at 0 K (kcal/mol): -1634.6421197301
Atomization energy at 298.15 K (kcal/mol): -1644.991625667
Atomization enthalpy at 298.15 K (kcal/mol): -1654.475169184
Atomization free energy at 298.15 K (kcal/mol): -1521.155862062