Molecule SMILES: N#CCC1=NC2CC2O1
Rotational constants A, B, C (GHz): 3.98523, 1.11304, 1.03642
Dipole moment mu (Debye): 3.8424
Isotropic polarizability alpha (Bohr^3): 69.26
HOMO energy (Hartree): -0.2593
LUMO energy (Hartree): -0.0086
HOMO-LUMO gap (Hartree): 0.2507
Electronic spatial extent r2 (Bohr^2): 1156.2074
Zero-point vibrational energy (Hartree): 0.113723
Internal energy at 0 K (Hartree): -416.816974
Internal energy at 298.15 K (Hartree): -416.809534
Enthalpy at 298.15 K (Hartree): -416.80859
Free energy at 298.15 K (Hartree): -416.849807
Heat capacity at 298.15 K (cal/mol K): 27.577
Atomization energy at 0 K (kcal/mol): -1570.280404127
Atomization energy at 298.15 K (kcal/mol): -1578.943793381
Atomization enthalpy at 298.15 K (kcal/mol): -1587.240717379
Atomization free energy at 298.15 K (kcal/mol): -1467.754218653