Molecule SMILES: N#CC12OC3=NCC1C23
Rotational constants A, B, C (GHz): 4.35806, 1.41827, 1.23423
Dipole moment mu (Debye): 4.1757
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0853
HOMO-LUMO gap (Hartree): 0.1607
Electronic spatial extent r2 (Bohr^2): 954.1068
Zero-point vibrational energy (Hartree): 0.088185
Internal energy at 0 K (Hartree): -415.469742
Internal energy at 298.15 K (Hartree): -415.462966
Enthalpy at 298.15 K (Hartree): -415.462022
Free energy at 298.15 K (Hartree): -415.500835
Heat capacity at 298.15 K (cal/mol K): 26.163
Atomization energy at 0 K (kcal/mol): -1352.731818953
Atomization energy at 298.15 K (kcal/mol): -1360.034768695
Atomization enthalpy at 298.15 K (kcal/mol): -1367.145700683
Atomization free energy at 298.15 K (kcal/mol): -1262.484729591