Molecule SMILES: NC1CC(O)C1(O)C#N
Rotational constants A, B, C (GHz): 1.86929, 1.65341, 1.15891
Dipole moment mu (Debye): 3.2152
Isotropic polarizability alpha (Bohr^3): 69.55
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): 0.0056
HOMO-LUMO gap (Hartree): 0.2547
Electronic spatial extent r2 (Bohr^2): 1112.2609
Zero-point vibrational energy (Hartree): 0.135206
Internal energy at 0 K (Hartree): -455.133556
Internal energy at 298.15 K (Hartree): -455.124121
Enthalpy at 298.15 K (Hartree): -455.123176
Free energy at 298.15 K (Hartree): -455.167879
Heat capacity at 298.15 K (cal/mol K): 34.536
Atomization energy at 0 K (kcal/mol): -1631.919985688
Atomization energy at 298.15 K (kcal/mol): -1641.107972466
Atomization enthalpy at 298.15 K (kcal/mol): -1650.590260965
Atomization free energy at 298.15 K (kcal/mol): -1516.70180318