Molecule SMILES: N=C1OCC2(OC12)C#N
Rotational constants A, B, C (GHz): 4.1544, 1.20934, 1.08955
Dipole moment mu (Debye): 2.3525
Isotropic polarizability alpha (Bohr^3): 65.59
HOMO energy (Hartree): -0.2883
LUMO energy (Hartree): -0.0339
HOMO-LUMO gap (Hartree): 0.2545
Electronic spatial extent r2 (Bohr^2): 1062.0952
Zero-point vibrational energy (Hartree): 0.089854
Internal energy at 0 K (Hartree): -452.740649
Internal energy at 298.15 K (Hartree): -452.733471
Enthalpy at 298.15 K (Hartree): -452.732527
Free energy at 298.15 K (Hartree): -452.772528
Heat capacity at 298.15 K (cal/mol K): 26.517
Atomization energy at 0 K (kcal/mol): -1386.0525468531
Atomization energy at 298.15 K (kcal/mol): -1393.1026104681
Atomization enthalpy at 298.15 K (kcal/mol): -1400.213542456
Atomization free energy at 298.15 K (kcal/mol): -1296.0426558931