Molecule SMILES: CN=C(N)C(C)(O)C#N
Rotational constants A, B, C (GHz): 2.48306, 1.20064, 1.05
Dipole moment mu (Debye): 3.5751
Isotropic polarizability alpha (Bohr^3): 75.15
HOMO energy (Hartree): -0.2577
LUMO energy (Hartree): -0.0108
HOMO-LUMO gap (Hartree): 0.2469
Electronic spatial extent r2 (Bohr^2): 1239.0362
Zero-point vibrational energy (Hartree): 0.144928
Internal energy at 0 K (Hartree): -435.278107
Internal energy at 298.15 K (Hartree): -435.267677
Enthalpy at 298.15 K (Hartree): -435.266733
Free energy at 298.15 K (Hartree): -435.313335
Heat capacity at 298.15 K (cal/mol K): 37.66
Atomization energy at 0 K (kcal/mol): -1710.356100652
Atomization energy at 298.15 K (kcal/mol): -1719.808268719
Atomization enthalpy at 298.15 K (kcal/mol): -1729.884180732
Atomization free energy at 298.15 K (kcal/mol): -1588.968249656