Molecule SMILES: CC1C2CCOC(=N)C12
Rotational constants A, B, C (GHz): 2.11676, 1.82844, 1.31492
Dipole moment mu (Debye): 3.2104
Isotropic polarizability alpha (Bohr^3): 80.24
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0213
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1063.8694
Zero-point vibrational energy (Hartree): 0.173178
Internal energy at 0 K (Hartree): -403.158969
Internal energy at 298.15 K (Hartree): -403.150782
Enthalpy at 298.15 K (Hartree): -403.149838
Free energy at 298.15 K (Hartree): -403.191747
Heat capacity at 298.15 K (cal/mol K): 31.889
Atomization energy at 0 K (kcal/mol): -1932.8042760981
Atomization energy at 298.15 K (kcal/mol): -1945.4423073581
Atomization enthalpy at 298.15 K (kcal/mol): -1956.704211381
Atomization free energy at 298.15 K (kcal/mol): -1797.1242801181