Molecule SMILES: CC1N2CC11OC(=N)C21
Rotational constants A, B, C (GHz): 3.37836, 1.40044, 1.27064
Dipole moment mu (Debye): 2.6272
Isotropic polarizability alpha (Bohr^3): 75.9
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2272
Electronic spatial extent r2 (Bohr^2): 1042.0477
Zero-point vibrational energy (Hartree): 0.135211
Internal energy at 0 K (Hartree): -417.839354
Internal energy at 298.15 K (Hartree): -417.831789
Enthalpy at 298.15 K (Hartree): -417.830845
Free energy at 298.15 K (Hartree): -417.871133
Heat capacity at 298.15 K (cal/mol K): 29.987
Atomization energy at 0 K (kcal/mol): -1583.9814356331
Atomization energy at 298.15 K (kcal/mol): -1594.3434917501
Atomization enthalpy at 298.15 K (kcal/mol): -1603.826407758
Atomization free energy at 298.15 K (kcal/mol): -1467.422893901