Molecule SMILES: CC1(C)NC2C1OC2=N
Rotational constants A, B, C (GHz): 3.52626, 1.26832, 1.17942
Dipole moment mu (Debye): 3.5713
Isotropic polarizability alpha (Bohr^3): 76.93
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.02
HOMO-LUMO gap (Hartree): 0.2552
Electronic spatial extent r2 (Bohr^2): 1126.2697
Zero-point vibrational energy (Hartree): 0.158916
Internal energy at 0 K (Hartree): -419.181102
Internal energy at 298.15 K (Hartree): -419.172635
Enthalpy at 298.15 K (Hartree): -419.171691
Free energy at 298.15 K (Hartree): -419.213785
Heat capacity at 298.15 K (cal/mol K): 32.969
Atomization energy at 0 K (kcal/mol): -1798.0887614511
Atomization energy at 298.15 K (kcal/mol): -1809.6619099381
Atomization enthalpy at 298.15 K (kcal/mol): -1820.330817956
Atomization free energy at 298.15 K (kcal/mol): -1668.726526083