Molecule SMILES: CCC(=NO)C(C)C#N
Rotational constants A, B, C (GHz): 2.12855, 1.14514, 0.92208
Dipole moment mu (Debye): 3.7649
Isotropic polarizability alpha (Bohr^3): 78.92
HOMO energy (Hartree): -0.2636
LUMO energy (Hartree): -0.0101
HOMO-LUMO gap (Hartree): 0.2535
Electronic spatial extent r2 (Bohr^2): 1360.2011
Zero-point vibrational energy (Hartree): 0.156989
Internal energy at 0 K (Hartree): -419.189537
Internal energy at 298.15 K (Hartree): -419.179162
Enthalpy at 298.15 K (Hartree): -419.178218
Free energy at 298.15 K (Hartree): -419.225506
Heat capacity at 298.15 K (cal/mol K): 36.839
Atomization energy at 0 K (kcal/mol): -1803.381799866
Atomization energy at 298.15 K (kcal/mol): -1813.757661181
Atomization enthalpy at 298.15 K (kcal/mol): -1824.426569199
Atomization free energy at 298.15 K (kcal/mol): -1676.081559072