Molecule SMILES: CCC1OC(=N)C1C#N
Rotational constants A, B, C (GHz): 2.09111, 1.44123, 0.94909
Dipole moment mu (Debye): 4.3312
Isotropic polarizability alpha (Bohr^3): 74.64
HOMO energy (Hartree): -0.285
LUMO energy (Hartree): -0.0015
HOMO-LUMO gap (Hartree): 0.2835
Electronic spatial extent r2 (Bohr^2): 1245.3689
Zero-point vibrational energy (Hartree): 0.135501
Internal energy at 0 K (Hartree): -418.024653
Internal energy at 298.15 K (Hartree): -418.015757
Enthalpy at 298.15 K (Hartree): -418.014813
Free energy at 298.15 K (Hartree): -418.058888
Heat capacity at 298.15 K (cal/mol K): 31.869
Atomization energy at 0 K (kcal/mol): -1700.258225824
Atomization energy at 298.15 K (kcal/mol): -1709.785067462
Atomization enthalpy at 298.15 K (kcal/mol): -1719.26798347
Atomization free energy at 298.15 K (kcal/mol): -1585.240846196