Molecule SMILES: CC(=O)CN1CC1C#N
Rotational constants A, B, C (GHz): 3.27358, 0.97156, 0.81432
Dipole moment mu (Debye): 1.7004
Isotropic polarizability alpha (Bohr^3): 74.53
HOMO energy (Hartree): -0.2551
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.231
Electronic spatial extent r2 (Bohr^2): 1391.6822
Zero-point vibrational energy (Hartree): 0.133526
Internal energy at 0 K (Hartree): -418.004032
Internal energy at 298.15 K (Hartree): -417.994623
Enthalpy at 298.15 K (Hartree): -417.993679
Free energy at 298.15 K (Hartree): -418.039348
Heat capacity at 298.15 K (cal/mol K): 32.86
Atomization energy at 0 K (kcal/mol): -1687.318362735
Atomization energy at 298.15 K (kcal/mol): -1696.5232922561
Atomization enthalpy at 298.15 K (kcal/mol): -1706.006208264
Atomization free energy at 298.15 K (kcal/mol): -1572.9793203361