Molecule SMILES: NC(C#N)C1C(O)C1O
Rotational constants A, B, C (GHz): 2.27661, 1.41006, 1.04561
Dipole moment mu (Debye): 1.7517
Isotropic polarizability alpha (Bohr^3): 68.53
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): 0.0176
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1157.9906
Zero-point vibrational energy (Hartree): 0.13552
Internal energy at 0 K (Hartree): -455.117485
Internal energy at 298.15 K (Hartree): -455.108227
Enthalpy at 298.15 K (Hartree): -455.107283
Free energy at 298.15 K (Hartree): -455.151642
Heat capacity at 298.15 K (cal/mol K): 34.22
Atomization energy at 0 K (kcal/mol): -1621.835288549
Atomization energy at 298.15 K (kcal/mol): -1631.13434442
Atomization enthalpy at 298.15 K (kcal/mol): -1640.617260428
Atomization free energy at 298.15 K (kcal/mol): -1506.512939547