Molecule SMILES: O=CCC(C#N)C1CN1
Rotational constants A, B, C (GHz): 2.97414, 0.97643, 0.80026
Dipole moment mu (Debye): 2.1774
Isotropic polarizability alpha (Bohr^3): 73.15
HOMO energy (Hartree): -0.2656
LUMO energy (Hartree): -0.0427
HOMO-LUMO gap (Hartree): 0.223
Electronic spatial extent r2 (Bohr^2): 1398.681
Zero-point vibrational energy (Hartree): 0.134758
Internal energy at 0 K (Hartree): -417.994809
Internal energy at 298.15 K (Hartree): -417.985518
Enthalpy at 298.15 K (Hartree): -417.984573
Free energy at 298.15 K (Hartree): -418.030339
Heat capacity at 298.15 K (cal/mol K): 32.067
Atomization energy at 0 K (kcal/mol): -1681.530847228
Atomization energy at 298.15 K (kcal/mol): -1690.8098228111
Atomization enthalpy at 298.15 K (kcal/mol): -1700.29211131
Atomization free energy at 298.15 K (kcal/mol): -1567.3260917551