Molecule SMILES: CC1(N)C(O)C1(O)C#N
Rotational constants A, B, C (GHz): 2.15442, 1.47778, 1.20491
Dipole moment mu (Debye): 3.3124
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0059
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1103.0888
Zero-point vibrational energy (Hartree): 0.133495
Internal energy at 0 K (Hartree): -455.12405
Internal energy at 298.15 K (Hartree): -455.114205
Enthalpy at 298.15 K (Hartree): -455.113261
Free energy at 298.15 K (Hartree): -455.157999
Heat capacity at 298.15 K (cal/mol K): 36.446
Atomization energy at 0 K (kcal/mol): -1625.9548851341
Atomization energy at 298.15 K (kcal/mol): -1634.885593222
Atomization enthalpy at 298.15 K (kcal/mol): -1644.3685092301
Atomization free energy at 298.15 K (kcal/mol): -1510.50201426