Molecule SMILES: N#CC12COC1=NCC2
Rotational constants A, B, C (GHz): 2.35558, 1.87391, 1.34341
Dipole moment mu (Debye): 3.8772
Isotropic polarizability alpha (Bohr^3): 69.94
HOMO energy (Hartree): -0.2729
LUMO energy (Hartree): -0.0156
HOMO-LUMO gap (Hartree): 0.2573
Electronic spatial extent r2 (Bohr^2): 959.7327
Zero-point vibrational energy (Hartree): 0.11444
Internal energy at 0 K (Hartree): -416.790965
Internal energy at 298.15 K (Hartree): -416.783803
Enthalpy at 298.15 K (Hartree): -416.782859
Free energy at 298.15 K (Hartree): -416.822631
Heat capacity at 298.15 K (cal/mol K): 27.199
Atomization energy at 0 K (kcal/mol): -1553.9595225461
Atomization energy at 298.15 K (kcal/mol): -1562.797359302
Atomization enthalpy at 298.15 K (kcal/mol): -1571.0942833
Atomization free energy at 298.15 K (kcal/mol): -1450.701034069