Molecule SMILES: N=C1COCC(N1)C#N
Rotational constants A, B, C (GHz): 2.52706, 1.44669, 1.14177
Dipole moment mu (Debye): 4.2944
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0016
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1087.8324
Zero-point vibrational energy (Hartree): 0.126672
Internal energy at 0 K (Hartree): -434.077002
Internal energy at 298.15 K (Hartree): -434.069121
Enthalpy at 298.15 K (Hartree): -434.068177
Free energy at 298.15 K (Hartree): -434.109851
Heat capacity at 298.15 K (cal/mol K): 29.366
Atomization energy at 0 K (kcal/mol): -1584.503523121
Atomization energy at 298.15 K (kcal/mol): -1593.778106141
Atomization enthalpy at 298.15 K (kcal/mol): -1602.668026144
Atomization free energy at 298.15 K (kcal/mol): -1474.993789986