Molecule SMILES: NC(C#N)C1C2COC12
Rotational constants A, B, C (GHz): 3.10321, 1.17475, 1.01446
Dipole moment mu (Debye): 5.6431
Isotropic polarizability alpha (Bohr^3): 72.1
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2695
Electronic spatial extent r2 (Bohr^2): 1188.3875
Zero-point vibrational energy (Hartree): 0.136477
Internal energy at 0 K (Hartree): -417.95512
Internal energy at 298.15 K (Hartree): -417.946686
Enthalpy at 298.15 K (Hartree): -417.945742
Free energy at 298.15 K (Hartree): -417.98874
Heat capacity at 298.15 K (cal/mol K): 31.04
Atomization energy at 0 K (kcal/mol): -1656.625642527
Atomization energy at 298.15 K (kcal/mol): -1666.442393323
Atomization enthalpy at 298.15 K (kcal/mol): -1675.925309331
Atomization free energy at 298.15 K (kcal/mol): -1541.222344864