Molecule SMILES: CCC(C)(C#N)C(N)=O
Rotational constants A, B, C (GHz): 1.97857, 1.46237, 1.10119
Dipole moment mu (Debye): 0.6245
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.263
LUMO energy (Hartree): 0.0144
HOMO-LUMO gap (Hartree): 0.2775
Electronic spatial extent r2 (Bohr^2): 1200.055
Zero-point vibrational energy (Hartree): 0.157481
Internal energy at 0 K (Hartree): -419.268133
Internal energy at 298.15 K (Hartree): -419.257682
Enthalpy at 298.15 K (Hartree): -419.256738
Free energy at 298.15 K (Hartree): -419.303858
Heat capacity at 298.15 K (cal/mol K): 37.568
Atomization energy at 0 K (kcal/mol): -1852.70149723
Atomization energy at 298.15 K (kcal/mol): -1863.0296678611
Atomization enthalpy at 298.15 K (kcal/mol): -1873.698575879
Atomization free energy at 298.15 K (kcal/mol): -1725.24814424