Molecule SMILES: CCn1cnoc1=NC
Rotational constants A, B, C (GHz): 2.11762, 1.61604, 0.98684
Dipole moment mu (Debye): 3.5546
Isotropic polarizability alpha (Bohr^3): 76.6
HOMO energy (Hartree): -0.2132
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2183
Electronic spatial extent r2 (Bohr^2): 1220.9589
Zero-point vibrational energy (Hartree): 0.147074
Internal energy at 0 K (Hartree): -435.257581
Internal energy at 298.15 K (Hartree): -435.248246
Enthalpy at 298.15 K (Hartree): -435.247302
Free energy at 298.15 K (Hartree): -435.292936
Heat capacity at 298.15 K (cal/mol K): 32.407
Atomization energy at 0 K (kcal/mol): -1697.475850918
Atomization energy at 298.15 K (kcal/mol): -1707.61514134
Atomization enthalpy at 298.15 K (kcal/mol): -1717.691053353
Atomization free energy at 298.15 K (kcal/mol): -1576.167693565