Molecule SMILES: CCC1NC1C(=O)C#N
Rotational constants A, B, C (GHz): 3.63109, 0.87046, 0.83338
Dipole moment mu (Debye): 4.4963
Isotropic polarizability alpha (Bohr^3): 76.84
HOMO energy (Hartree): -0.2784
LUMO energy (Hartree): -0.0895
HOMO-LUMO gap (Hartree): 0.189
Electronic spatial extent r2 (Bohr^2): 1434.7065
Zero-point vibrational energy (Hartree): 0.134643
Internal energy at 0 K (Hartree): -418.001572
Internal energy at 298.15 K (Hartree): -417.992205
Enthalpy at 298.15 K (Hartree): -417.991261
Free energy at 298.15 K (Hartree): -418.036793
Heat capacity at 298.15 K (cal/mol K): 32.804
Atomization energy at 0 K (kcal/mol): -1685.7746905951
Atomization energy at 298.15 K (kcal/mol): -1695.0059754941
Atomization enthalpy at 298.15 K (kcal/mol): -1704.488891502
Atomization free energy at 298.15 K (kcal/mol): -1571.376034841