Molecule SMILES: NC1(C#N)C(O)C1CO
Rotational constants A, B, C (GHz): 2.93732, 1.0702, 0.99525
Dipole moment mu (Debye): 2.8541
Isotropic polarizability alpha (Bohr^3): 70.15
HOMO energy (Hartree): -0.2675
LUMO energy (Hartree): 0.0083
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1233.6818
Zero-point vibrational energy (Hartree): 0.135894
Internal energy at 0 K (Hartree): -455.12323
Internal energy at 298.15 K (Hartree): -455.114024
Enthalpy at 298.15 K (Hartree): -455.11308
Free energy at 298.15 K (Hartree): -455.157168
Heat capacity at 298.15 K (cal/mol K): 34.104
Atomization energy at 0 K (kcal/mol): -1625.440327754
Atomization energy at 298.15 K (kcal/mol): -1634.772014093
Atomization enthalpy at 298.15 K (kcal/mol): -1644.254930101
Atomization free energy at 298.15 K (kcal/mol): -1509.980554281