Molecule SMILES: O=CCC1NC1CC#N
Rotational constants A, B, C (GHz): 6.01979, 0.62684, 0.60617
Dipole moment mu (Debye): 2.2937
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): -0.0336
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1750.5643
Zero-point vibrational energy (Hartree): 0.134683
Internal energy at 0 K (Hartree): -418.000837
Internal energy at 298.15 K (Hartree): -417.99146
Enthalpy at 298.15 K (Hartree): -417.990516
Free energy at 298.15 K (Hartree): -418.037
Heat capacity at 298.15 K (cal/mol K): 32.152
Atomization energy at 0 K (kcal/mol): -1685.31347148
Atomization energy at 298.15 K (kcal/mol): -1694.5384812891
Atomization enthalpy at 298.15 K (kcal/mol): -1704.021397297
Atomization free energy at 298.15 K (kcal/mol): -1571.505929204