Molecule SMILES: CCC1NC(C#N)C1=O
Rotational constants A, B, C (GHz): 2.76168, 1.04986, 0.88103
Dipole moment mu (Debye): 5.3993
Isotropic polarizability alpha (Bohr^3): 74.96
HOMO energy (Hartree): -0.2689
LUMO energy (Hartree): -0.0511
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1352.0026
Zero-point vibrational energy (Hartree): 0.134836
Internal energy at 0 K (Hartree): -418.012828
Internal energy at 298.15 K (Hartree): -418.003713
Enthalpy at 298.15 K (Hartree): -418.002769
Free energy at 298.15 K (Hartree): -418.047617
Heat capacity at 298.15 K (cal/mol K): 32.367
Atomization energy at 0 K (kcal/mol): -1692.8379318991
Atomization energy at 298.15 K (kcal/mol): -1702.2273490661
Atomization enthalpy at 298.15 K (kcal/mol): -1711.710265074
Atomization free energy at 298.15 K (kcal/mol): -1578.168192257