Molecule SMILES: COC(C#N)C(N)=NC
Rotational constants A, B, C (GHz): 2.58032, 1.05566, 0.89008
Dipole moment mu (Debye): 4.1569
Isotropic polarizability alpha (Bohr^3): 76.16
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2413
Electronic spatial extent r2 (Bohr^2): 1387.9382
Zero-point vibrational energy (Hartree): 0.145457
Internal energy at 0 K (Hartree): -435.265376
Internal energy at 298.15 K (Hartree): -435.254888
Enthalpy at 298.15 K (Hartree): -435.253944
Free energy at 298.15 K (Hartree): -435.30139
Heat capacity at 298.15 K (cal/mol K): 36.34
Atomization energy at 0 K (kcal/mol): -1702.367283573
Atomization energy at 298.15 K (kcal/mol): -1711.783056118
Atomization enthalpy at 298.15 K (kcal/mol): -1721.858968131
Atomization free energy at 298.15 K (kcal/mol): -1581.472654651