Molecule SMILES: NC(C#N)C1CC2OC12
Rotational constants A, B, C (GHz): 2.92823, 1.24897, 0.98808
Dipole moment mu (Debye): 5.3249
Isotropic polarizability alpha (Bohr^3): 71.87
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2779
Electronic spatial extent r2 (Bohr^2): 1185.5987
Zero-point vibrational energy (Hartree): 0.136227
Internal energy at 0 K (Hartree): -417.965518
Internal energy at 298.15 K (Hartree): -417.957102
Enthalpy at 298.15 K (Hartree): -417.956158
Free energy at 298.15 K (Hartree): -417.99894
Heat capacity at 298.15 K (cal/mol K): 31.213
Atomization energy at 0 K (kcal/mol): -1663.150481109
Atomization energy at 298.15 K (kcal/mol): -1672.9785270671
Atomization enthalpy at 298.15 K (kcal/mol): -1682.461443075
Atomization free energy at 298.15 K (kcal/mol): -1547.622936664