Molecule SMILES: CC1OC1(C#N)C(N)=O
Rotational constants A, B, C (GHz): 2.21009, 1.5245, 1.08442
Dipole moment mu (Debye): 5.6177
Isotropic polarizability alpha (Bohr^3): 66.84
HOMO energy (Hartree): -0.2711
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2516
Electronic spatial extent r2 (Bohr^2): 1122.7992
Zero-point vibrational energy (Hartree): 0.11069
Internal energy at 0 K (Hartree): -453.970973
Internal energy at 298.15 K (Hartree): -453.961853
Enthalpy at 298.15 K (Hartree): -453.960909
Free energy at 298.15 K (Hartree): -454.004944
Heat capacity at 298.15 K (cal/mol K): 32.701
Atomization energy at 0 K (kcal/mol): -1530.2403098551
Atomization energy at 298.15 K (kcal/mol): -1537.84885648
Atomization enthalpy at 298.15 K (kcal/mol): -1546.145780478
Atomization free energy at 298.15 K (kcal/mol): -1428.1722059511