Molecule SMILES: CC1NC1C(=O)CC#N
Rotational constants A, B, C (GHz): 2.5232, 1.11354, 0.96962
Dipole moment mu (Debye): 1.9438
Isotropic polarizability alpha (Bohr^3): 74.49
HOMO energy (Hartree): -0.2615
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2172
Electronic spatial extent r2 (Bohr^2): 1278.0208
Zero-point vibrational energy (Hartree): 0.13459
Internal energy at 0 K (Hartree): -418.011042
Internal energy at 298.15 K (Hartree): -418.001759
Enthalpy at 298.15 K (Hartree): -418.000815
Free energy at 298.15 K (Hartree): -418.04637
Heat capacity at 298.15 K (cal/mol K): 32.782
Atomization energy at 0 K (kcal/mol): -1691.717200825
Atomization energy at 298.15 K (kcal/mol): -1701.00119648
Atomization enthalpy at 298.15 K (kcal/mol): -1710.484112488
Atomization free energy at 298.15 K (kcal/mol): -1577.385688534