Molecule SMILES: CCC(NC(N)=O)C#N
Rotational constants A, B, C (GHz): 1.89744, 1.20024, 0.86083
Dipole moment mu (Debye): 5.0413
Isotropic polarizability alpha (Bohr^3): 73.95
HOMO energy (Hartree): -0.2697
LUMO energy (Hartree): 0.0199
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1388.3071
Zero-point vibrational energy (Hartree): 0.146995
Internal energy at 0 K (Hartree): -435.325407
Internal energy at 298.15 K (Hartree): -435.315207
Enthalpy at 298.15 K (Hartree): -435.314263
Free energy at 298.15 K (Hartree): -435.361719
Heat capacity at 298.15 K (cal/mol K): 35.975
Atomization energy at 0 K (kcal/mol): -1740.037276352
Atomization energy at 298.15 K (kcal/mol): -1749.633771489
Atomization enthalpy at 298.15 K (kcal/mol): -1759.709683502
Atomization free energy at 298.15 K (kcal/mol): -1619.329645112