Molecule SMILES: NC1(COC(=N)C1)C#N
Rotational constants A, B, C (GHz): 2.65077, 1.32083, 1.18993
Dipole moment mu (Debye): 3.8112
Isotropic polarizability alpha (Bohr^3): 70.46
HOMO energy (Hartree): -0.2739
LUMO energy (Hartree): 0.0016
HOMO-LUMO gap (Hartree): 0.2755
Electronic spatial extent r2 (Bohr^2): 1094.2717
Zero-point vibrational energy (Hartree): 0.125687
Internal energy at 0 K (Hartree): -434.089511
Internal energy at 298.15 K (Hartree): -434.081212
Enthalpy at 298.15 K (Hartree): -434.080268
Free energy at 298.15 K (Hartree): -434.122558
Heat capacity at 298.15 K (cal/mol K): 30.892
Atomization energy at 0 K (kcal/mol): -1592.353033202
Atomization energy at 298.15 K (kcal/mol): -1601.36531746
Atomization enthalpy at 298.15 K (kcal/mol): -1610.255237463
Atomization free energy at 298.15 K (kcal/mol): -1482.967546849