Molecule SMILES: N#CC12C3CN=C1OC23
Rotational constants A, B, C (GHz): 3.21919, 1.56157, 1.37483
Dipole moment mu (Debye): 3.7296
Isotropic polarizability alpha (Bohr^3): 69.3
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0885
HOMO-LUMO gap (Hartree): 0.1593
Electronic spatial extent r2 (Bohr^2): 923.2934
Zero-point vibrational energy (Hartree): 0.088494
Internal energy at 0 K (Hartree): -415.473541
Internal energy at 298.15 K (Hartree): -415.466793
Enthalpy at 298.15 K (Hartree): -415.465849
Free energy at 298.15 K (Hartree): -415.504701
Heat capacity at 298.15 K (cal/mol K): 26.003
Atomization energy at 0 K (kcal/mol): -1355.115725644
Atomization energy at 298.15 K (kcal/mol): -1362.436245638
Atomization enthalpy at 298.15 K (kcal/mol): -1369.547177626
Atomization free energy at 298.15 K (kcal/mol): -1264.910679385