Molecule SMILES: CNC(COC=N)C#N
Rotational constants A, B, C (GHz): 2.06687, 1.17829, 0.8832
Dipole moment mu (Debye): 4.1294
Isotropic polarizability alpha (Bohr^3): 74.83
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.2576
Electronic spatial extent r2 (Bohr^2): 1366.0848
Zero-point vibrational energy (Hartree): 0.146604
Internal energy at 0 K (Hartree): -435.254152
Internal energy at 298.15 K (Hartree): -435.244097
Enthalpy at 298.15 K (Hartree): -435.243152
Free energy at 298.15 K (Hartree): -435.290393
Heat capacity at 298.15 K (cal/mol K): 34.444
Atomization energy at 0 K (kcal/mol): -1695.324122557
Atomization energy at 298.15 K (kcal/mol): -1705.011606499
Atomization enthalpy at 298.15 K (kcal/mol): -1715.086891003
Atomization free energy at 298.15 K (kcal/mol): -1574.571938178