Molecule SMILES: NC(=O)CC1(CO1)C#N
Rotational constants A, B, C (GHz): 2.44243, 1.28153, 1.04856
Dipole moment mu (Debye): 5.0347
Isotropic polarizability alpha (Bohr^3): 66.05
HOMO energy (Hartree): -0.2574
LUMO energy (Hartree): -0.0123
HOMO-LUMO gap (Hartree): 0.2452
Electronic spatial extent r2 (Bohr^2): 1156.3877
Zero-point vibrational energy (Hartree): 0.111266
Internal energy at 0 K (Hartree): -453.963313
Internal energy at 298.15 K (Hartree): -453.954345
Enthalpy at 298.15 K (Hartree): -453.9534
Free energy at 298.15 K (Hartree): -453.997979
Heat capacity at 298.15 K (cal/mol K): 31.917
Atomization energy at 0 K (kcal/mol): -1525.4335909151
Atomization energy at 298.15 K (kcal/mol): -1533.1375189081
Atomization enthalpy at 298.15 K (kcal/mol): -1541.433815397
Atomization free energy at 298.15 K (kcal/mol): -1423.801605766