Molecule SMILES: O=CCC(C#N)N1CC1
Rotational constants A, B, C (GHz): 2.47483, 1.15263, 0.87733
Dipole moment mu (Debye): 1.7961
Isotropic polarizability alpha (Bohr^3): 74.33
HOMO energy (Hartree): -0.2621
LUMO energy (Hartree): -0.0323
HOMO-LUMO gap (Hartree): 0.2298
Electronic spatial extent r2 (Bohr^2): 1303.7018
Zero-point vibrational energy (Hartree): 0.134072
Internal energy at 0 K (Hartree): -417.990258
Internal energy at 298.15 K (Hartree): -417.981042
Enthalpy at 298.15 K (Hartree): -417.980098
Free energy at 298.15 K (Hartree): -418.025272
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1678.675053769
Atomization energy at 298.15 K (kcal/mol): -1688.001092527
Atomization enthalpy at 298.15 K (kcal/mol): -1697.484008535
Atomization free energy at 298.15 K (kcal/mol): -1564.1465036521