Molecule SMILES: NC(CCC(N)=O)C#N
Rotational constants A, B, C (GHz): 3.69656, 0.68046, 0.6393
Dipole moment mu (Debye): 6.9102
Isotropic polarizability alpha (Bohr^3): 73.55
HOMO energy (Hartree): -0.2603
LUMO energy (Hartree): 0.0143
HOMO-LUMO gap (Hartree): 0.2746
Electronic spatial extent r2 (Bohr^2): 1726.4431
Zero-point vibrational energy (Hartree): 0.146711
Internal energy at 0 K (Hartree): -435.306544
Internal energy at 298.15 K (Hartree): -435.29598
Enthalpy at 298.15 K (Hartree): -435.295036
Free energy at 298.15 K (Hartree): -435.343871
Heat capacity at 298.15 K (cal/mol K): 36.346
Atomization energy at 0 K (kcal/mol): -1728.200574085
Atomization energy at 298.15 K (kcal/mol): -1737.568655946
Atomization enthalpy at 298.15 K (kcal/mol): -1747.644567959
Atomization free energy at 298.15 K (kcal/mol): -1608.12986448