Molecule SMILES: C#CC1N=C2OC3C1C23
Rotational constants A, B, C (GHz): 4.01133, 1.38582, 1.31519
Dipole moment mu (Debye): 3.7365
Isotropic polarizability alpha (Bohr^3): 73.28
HOMO energy (Hartree): -0.2254
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 964.324
Zero-point vibrational energy (Hartree): 0.098501
Internal energy at 0 K (Hartree): -399.361369
Internal energy at 298.15 K (Hartree): -399.354358
Enthalpy at 298.15 K (Hartree): -399.353414
Free energy at 298.15 K (Hartree): -399.392749
Heat capacity at 298.15 K (cal/mol K): 27.863
Atomization energy at 0 K (kcal/mol): -1433.33095744
Atomization energy at 298.15 K (kcal/mol): -1441.37562282
Atomization enthalpy at 298.15 K (kcal/mol): -1449.079550813
Atomization free energy at 298.15 K (kcal/mol): -1336.886589194