Molecule SMILES: CC1N(C=O)C1(C)C#N
Rotational constants A, B, C (GHz): 2.68739, 1.15546, 1.05444
Dipole moment mu (Debye): 3.3229
Isotropic polarizability alpha (Bohr^3): 75.81
HOMO energy (Hartree): -0.271
LUMO energy (Hartree): -0.0184
HOMO-LUMO gap (Hartree): 0.2525
Electronic spatial extent r2 (Bohr^2): 1206.8198
Zero-point vibrational energy (Hartree): 0.133484
Internal energy at 0 K (Hartree): -418.018656
Internal energy at 298.15 K (Hartree): -418.009043
Enthalpy at 298.15 K (Hartree): -418.008099
Free energy at 298.15 K (Hartree): -418.053064
Heat capacity at 298.15 K (cal/mol K): 33.863
Atomization energy at 0 K (kcal/mol): -1696.4950543511
Atomization energy at 298.15 K (kcal/mol): -1705.571972036
Atomization enthalpy at 298.15 K (kcal/mol): -1715.054888044
Atomization free energy at 298.15 K (kcal/mol): -1581.58623378