Molecule SMILES: C#CC12CN=C3OC1C23
Rotational constants A, B, C (GHz): 3.85597, 1.51906, 1.22517
Dipole moment mu (Debye): 3.2298
Isotropic polarizability alpha (Bohr^3): 74.55
HOMO energy (Hartree): -0.2286
LUMO energy (Hartree): -0.0678
HOMO-LUMO gap (Hartree): 0.1608
Electronic spatial extent r2 (Bohr^2): 963.0909
Zero-point vibrational energy (Hartree): 0.098297
Internal energy at 0 K (Hartree): -399.370237
Internal energy at 298.15 K (Hartree): -399.363052
Enthalpy at 298.15 K (Hartree): -399.362107
Free energy at 298.15 K (Hartree): -399.401523
Heat capacity at 298.15 K (cal/mol K): 28.484
Atomization energy at 0 K (kcal/mol): -1438.895707252
Atomization energy at 298.15 K (kcal/mol): -1446.831186066
Atomization enthalpy at 298.15 K (kcal/mol): -1454.53448655
Atomization free energy at 298.15 K (kcal/mol): -1342.39235316