Molecule SMILES: CCC12CC1OC(=N)C2
Rotational constants A, B, C (GHz): 3.40762, 1.15852, 0.97932
Dipole moment mu (Debye): 3.1096
Isotropic polarizability alpha (Bohr^3): 80.04
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2715
Electronic spatial extent r2 (Bohr^2): 1265.8896
Zero-point vibrational energy (Hartree): 0.171462
Internal energy at 0 K (Hartree): -403.162852
Internal energy at 298.15 K (Hartree): -403.154338
Enthalpy at 298.15 K (Hartree): -403.153394
Free energy at 298.15 K (Hartree): -403.196154
Heat capacity at 298.15 K (cal/mol K): 32.839
Atomization energy at 0 K (kcal/mol): -1935.2408935451
Atomization energy at 298.15 K (kcal/mol): -1947.6737293621
Atomization enthalpy at 298.15 K (kcal/mol): -1958.935633385
Atomization free energy at 298.15 K (kcal/mol): -1799.889712281