Molecule SMILES: CC1NC2(C)C1OC2=N
Rotational constants A, B, C (GHz): 2.53652, 1.57335, 1.22214
Dipole moment mu (Debye): 3.377
Isotropic polarizability alpha (Bohr^3): 76.96
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2595
Electronic spatial extent r2 (Bohr^2): 1098.7601
Zero-point vibrational energy (Hartree): 0.158893
Internal energy at 0 K (Hartree): -419.185045
Internal energy at 298.15 K (Hartree): -419.176371
Enthalpy at 298.15 K (Hartree): -419.175426
Free energy at 298.15 K (Hartree): -419.218039
Heat capacity at 298.15 K (cal/mol K): 33.142
Atomization energy at 0 K (kcal/mol): -1800.563029438
Atomization energy at 298.15 K (kcal/mol): -1812.0062835621
Atomization enthalpy at 298.15 K (kcal/mol): -1822.674564071
Atomization free energy at 298.15 K (kcal/mol): -1671.395949369