Molecule SMILES: CC(OC=N)C(N)C#N
Rotational constants A, B, C (GHz): 2.08392, 1.30611, 0.84562
Dipole moment mu (Debye): 4.3434
Isotropic polarizability alpha (Bohr^3): 75.14
HOMO energy (Hartree): -0.2662
LUMO energy (Hartree): 0.0161
HOMO-LUMO gap (Hartree): 0.2823
Electronic spatial extent r2 (Bohr^2): 1343.5248
Zero-point vibrational energy (Hartree): 0.146102
Internal energy at 0 K (Hartree): -435.26884
Internal energy at 298.15 K (Hartree): -435.258553
Enthalpy at 298.15 K (Hartree): -435.257609
Free energy at 298.15 K (Hartree): -435.305149
Heat capacity at 298.15 K (cal/mol K): 35.689
Atomization energy at 0 K (kcal/mol): -1704.5409747491
Atomization energy at 298.15 K (kcal/mol): -1714.082876603
Atomization enthalpy at 298.15 K (kcal/mol): -1724.158788616
Atomization free energy at 298.15 K (kcal/mol): -1583.831460982