Molecule SMILES: CC1CC11OC(=N)C1C
Rotational constants A, B, C (GHz): 2.66076, 1.26268, 1.08849
Dipole moment mu (Debye): 2.6262
Isotropic polarizability alpha (Bohr^3): 81.45
HOMO energy (Hartree): -0.2459
LUMO energy (Hartree): 0.0289
HOMO-LUMO gap (Hartree): 0.2748
Electronic spatial extent r2 (Bohr^2): 1227.4273
Zero-point vibrational energy (Hartree): 0.169579
Internal energy at 0 K (Hartree): -403.143079
Internal energy at 298.15 K (Hartree): -403.133822
Enthalpy at 298.15 K (Hartree): -403.132878
Free energy at 298.15 K (Hartree): -403.176986
Heat capacity at 298.15 K (cal/mol K): 34.699
Atomization energy at 0 K (kcal/mol): -1922.8331580881
Atomization energy at 298.15 K (kcal/mol): -1934.799754718
Atomization enthalpy at 298.15 K (kcal/mol): -1946.061658741
Atomization free energy at 298.15 K (kcal/mol): -1787.861619769