Molecule SMILES: CC1C2COC(=N)CC12
Rotational constants A, B, C (GHz): 2.45467, 1.50358, 1.41034
Dipole moment mu (Debye): 3.2473
Isotropic polarizability alpha (Bohr^3): 79.93
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2793
Electronic spatial extent r2 (Bohr^2): 1062.4263
Zero-point vibrational energy (Hartree): 0.172749
Internal energy at 0 K (Hartree): -403.155433
Internal energy at 298.15 K (Hartree): -403.147
Enthalpy at 298.15 K (Hartree): -403.146056
Free energy at 298.15 K (Hartree): -403.188585
Heat capacity at 298.15 K (cal/mol K): 32.117
Atomization energy at 0 K (kcal/mol): -1930.5854042741
Atomization energy at 298.15 K (kcal/mol): -1943.06906832
Atomization enthalpy at 298.15 K (kcal/mol): -1954.330972343
Atomization free energy at 298.15 K (kcal/mol): -1795.14009666