Molecule SMILES: CN=C1NCCC(=O)N1
Rotational constants A, B, C (GHz): 2.68199, 1.35714, 0.92824
Dipole moment mu (Debye): 2.1288
Isotropic polarizability alpha (Bohr^3): 77.97
HOMO energy (Hartree): -0.2243
LUMO energy (Hartree): -0.0062
HOMO-LUMO gap (Hartree): 0.2181
Electronic spatial extent r2 (Bohr^2): 1243.7194
Zero-point vibrational energy (Hartree): 0.149858
Internal energy at 0 K (Hartree): -435.324452
Internal energy at 298.15 K (Hartree): -435.315858
Enthalpy at 298.15 K (Hartree): -435.314914
Free energy at 298.15 K (Hartree): -435.357996
Heat capacity at 298.15 K (cal/mol K): 31.719
Atomization energy at 0 K (kcal/mol): -1739.438005257
Atomization energy at 298.15 K (kcal/mol): -1750.042279848
Atomization enthalpy at 298.15 K (kcal/mol): -1760.118191861
Atomization free energy at 298.15 K (kcal/mol): -1616.993429105