Molecule SMILES: CC1NC1(CC=O)C#N
Rotational constants A, B, C (GHz): 2.10895, 1.23757, 0.89599
Dipole moment mu (Debye): 4.829
Isotropic polarizability alpha (Bohr^3): 74.84
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0372
HOMO-LUMO gap (Hartree): 0.2206
Electronic spatial extent r2 (Bohr^2): 1311.9957
Zero-point vibrational energy (Hartree): 0.133646
Internal energy at 0 K (Hartree): -418.004396
Internal energy at 298.15 K (Hartree): -417.994795
Enthalpy at 298.15 K (Hartree): -417.993851
Free energy at 298.15 K (Hartree): -418.039898
Heat capacity at 298.15 K (cal/mol K): 33.389
Atomization energy at 0 K (kcal/mol): -1687.546776011
Atomization energy at 298.15 K (kcal/mol): -1696.6312238041
Atomization enthalpy at 298.15 K (kcal/mol): -1706.114139812
Atomization free energy at 298.15 K (kcal/mol): -1573.324450286