Molecule SMILES: NC1(C#N)C2OCC12O
Rotational constants A, B, C (GHz): 2.71979, 1.54804, 1.22028
Dipole moment mu (Debye): 2.6976
Isotropic polarizability alpha (Bohr^3): 66.38
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.243
Electronic spatial extent r2 (Bohr^2): 1011.4084
Zero-point vibrational energy (Hartree): 0.111249
Internal energy at 0 K (Hartree): -453.887217
Internal energy at 298.15 K (Hartree): -453.878531
Enthalpy at 298.15 K (Hartree): -453.877587
Free energy at 298.15 K (Hartree): -453.920395
Heat capacity at 298.15 K (cal/mol K): 31.692
Atomization energy at 0 K (kcal/mol): -1477.682666051
Atomization energy at 298.15 K (kcal/mol): -1485.563551582
Atomization enthalpy at 298.15 K (kcal/mol): -1493.86047558
Atomization free energy at 298.15 K (kcal/mol): -1375.11694751