Molecule SMILES: C1CC1NC(=O)CC#N
Rotational constants A, B, C (GHz): 2.80103, 1.03122, 0.79297
Dipole moment mu (Debye): 1.2911
Isotropic polarizability alpha (Bohr^3): 74.16
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0098
HOMO-LUMO gap (Hartree): 0.2722
Electronic spatial extent r2 (Bohr^2): 1407.6659
Zero-point vibrational energy (Hartree): 0.135387
Internal energy at 0 K (Hartree): -418.03856
Internal energy at 298.15 K (Hartree): -418.029301
Enthalpy at 298.15 K (Hartree): -418.028356
Free energy at 298.15 K (Hartree): -418.074625
Heat capacity at 298.15 K (cal/mol K): 32.498
Atomization energy at 0 K (kcal/mol): -1708.984993487
Atomization energy at 298.15 K (kcal/mol): -1718.284049358
Atomization enthalpy at 298.15 K (kcal/mol): -1727.766337857
Atomization free energy at 298.15 K (kcal/mol): -1595.115955329