Molecule SMILES: CC1CC2(COC2=N)C1
Rotational constants A, B, C (GHz): 2.89735, 1.35095, 1.09562
Dipole moment mu (Debye): 2.4017
Isotropic polarizability alpha (Bohr^3): 79.88
HOMO energy (Hartree): -0.2606
LUMO energy (Hartree): 0.0257
HOMO-LUMO gap (Hartree): 0.2863
Electronic spatial extent r2 (Bohr^2): 1171.0984
Zero-point vibrational energy (Hartree): 0.1715
Internal energy at 0 K (Hartree): -403.142926
Internal energy at 298.15 K (Hartree): -403.134433
Enthalpy at 298.15 K (Hartree): -403.133489
Free energy at 298.15 K (Hartree): -403.176095
Heat capacity at 298.15 K (cal/mol K): 32.58
Atomization energy at 0 K (kcal/mol): -1922.7371492111
Atomization energy at 298.15 K (kcal/mol): -1935.1831627171
Atomization enthalpy at 298.15 K (kcal/mol): -1946.44506674
Atomization free energy at 298.15 K (kcal/mol): -1787.30250925