Molecule SMILES: NC1(CC#N)C(O)C1O
Rotational constants A, B, C (GHz): 3.14898, 1.04413, 0.97473
Dipole moment mu (Debye): 2.9993
Isotropic polarizability alpha (Bohr^3): 68.49
HOMO energy (Hartree): -0.2531
LUMO energy (Hartree): 0.0206
HOMO-LUMO gap (Hartree): 0.2737
Electronic spatial extent r2 (Bohr^2): 1239.441
Zero-point vibrational energy (Hartree): 0.13505
Internal energy at 0 K (Hartree): -455.12551
Internal energy at 298.15 K (Hartree): -455.116235
Enthalpy at 298.15 K (Hartree): -455.115291
Free energy at 298.15 K (Hartree): -455.159718
Heat capacity at 298.15 K (cal/mol K): 34.194
Atomization energy at 0 K (kcal/mol): -1626.871048274
Atomization energy at 298.15 K (kcal/mol): -1636.159436492
Atomization enthalpy at 298.15 K (kcal/mol): -1645.6423525
Atomization free energy at 298.15 K (kcal/mol): -1511.580702231