Molecule SMILES: NC(COC=N)CC#N
Rotational constants A, B, C (GHz): 6.42599, 0.59304, 0.56603
Dipole moment mu (Debye): 6.0837
Isotropic polarizability alpha (Bohr^3): 76.27
HOMO energy (Hartree): -0.2599
LUMO energy (Hartree): 0.0062
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 1874.1949
Zero-point vibrational energy (Hartree): 0.146642
Internal energy at 0 K (Hartree): -435.266029
Internal energy at 298.15 K (Hartree): -435.255749
Enthalpy at 298.15 K (Hartree): -435.254805
Free energy at 298.15 K (Hartree): -435.30317
Heat capacity at 298.15 K (cal/mol K): 34.833
Atomization energy at 0 K (kcal/mol): -1702.77704695
Atomization energy at 298.15 K (kcal/mol): -1712.323341367
Atomization enthalpy at 298.15 K (kcal/mol): -1722.39925338
Atomization free energy at 298.15 K (kcal/mol): -1582.589620671