Molecule SMILES: OC(C#N)C1(O)CNC1
Rotational constants A, B, C (GHz): 2.57652, 1.30418, 1.15543
Dipole moment mu (Debye): 3.3375
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2408
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2456
Electronic spatial extent r2 (Bohr^2): 1120.3968
Zero-point vibrational energy (Hartree): 0.135353
Internal energy at 0 K (Hartree): -455.118406
Internal energy at 298.15 K (Hartree): -455.109423
Enthalpy at 298.15 K (Hartree): -455.108479
Free energy at 298.15 K (Hartree): -455.152042
Heat capacity at 298.15 K (cal/mol K): 33.259
Atomization energy at 0 K (kcal/mol): -1622.413224338
Atomization energy at 298.15 K (kcal/mol): -1631.884845184
Atomization enthalpy at 298.15 K (kcal/mol): -1641.367761192
Atomization free energy at 298.15 K (kcal/mol): -1506.763943147