Molecule SMILES: NC1=NC2C3CC2(C3)O1
Rotational constants A, B, C (GHz): 4.35491, 1.42804, 1.31823
Dipole moment mu (Debye): 1.5073
Isotropic polarizability alpha (Bohr^3): 73.43
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0461
HOMO-LUMO gap (Hartree): 0.2743
Electronic spatial extent r2 (Bohr^2): 986.5811
Zero-point vibrational energy (Hartree): 0.138655
Internal energy at 0 K (Hartree): -417.942209
Internal energy at 298.15 K (Hartree): -417.935524
Enthalpy at 298.15 K (Hartree): -417.93458
Free energy at 298.15 K (Hartree): -417.972819
Heat capacity at 298.15 K (cal/mol K): 28.211
Atomization energy at 0 K (kcal/mol): -1648.523873828
Atomization energy at 298.15 K (kcal/mol): -1659.438137865
Atomization enthalpy at 298.15 K (kcal/mol): -1668.921053873
Atomization free energy at 298.15 K (kcal/mol): -1531.231774075